#======================================================================
# CRYSTAL DATA
#----------------------------------------------------------------------
data_VESTA_phase_1
_chemical_name_common 'Fe3 O4'
_cell_length_a 8.399120
_cell_length_b 8.399120
_cell_length_c 8.399120
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
_cell_volume 592.517811
_space_group_name_H-M_alt 'F d -3 m'
_space_group_IT_number 227
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-x+3/4t, -y+1/4t, z+1/2t'
'x+1/4t, y+3/4t, -z+1/2t'
'-x+1/4t, y+1/2t, -z+3/4t'
'x+3/4t, -y+1/2t, z+1/4t'
'x+1/2t, -y+3/4t, -z+1/4t'
'-x+1/2t, y+1/4t, z+3/4t'
'z, x, y'
'-z, -x, -y'
'z+1/2t, -x+3/4t, -y+1/4t'
'-z+1/2t, x+1/4t, y+3/4t'
'-z+3/4t, -x+1/4t, y+1/2t'
'z+1/4t, x+3/4t, -y+1/2t'
'-z+1/4t, x+1/2t, -y+3/4t'
'z+3/4t, -x+1/2t, y+1/4t'
'y, z, x'
'-y, -z, -x'
'-y+1/4t, z+1/2t, -x+3/4t'
'y+3/4t, -z+1/2t, x+1/4t'
'y+1/2t, -z+3/4t, -x+1/4t'
'-y+1/2t, z+1/4t, x+3/4t'
'-y+3/4t, -z+1/4t, x+1/2t'
'y+1/4t, z+3/4t, -x+1/2t'
'y+3/4t, x+1/4t, -z+1/2t'
'-y+1/4t, -x+3/4t, z+1/2t'
'-y, -x, -z'
'y, x, z'
'y+1/4t, -x+1/2t, z+3/4t'
'-y+3/4t, x+1/2t, -z+1/4t'
'-y+1/2t, x+3/4t, z+1/4t'
'y+1/2t, -x+1/4t, -z+3/4t'
'x+3/4t, z+1/4t, -y+1/2t'
'-x+1/4t, -z+3/4t, y+1/2t'
'-x+1/2t, z+3/4t, y+1/4t'
'x+1/2t, -z+1/4t, -y+3/4t'
'-x, -z, -y'
'x, z, y'
'x+1/4t, -z+1/2t, y+3/4t'
'-x+3/4t, z+1/2t, -y+1/4t'
'z+3/4t, y+1/4t, -x+1/2t'
'-z+1/4t, -y+3/4t, x+1/2t'
'z+1/4t, -y+1/2t, x+3/4t'
'-z+3/4t, y+1/2t, -x+1/4t'
'-z+1/2t, y+3/4t, x+1/4t'
'z+1/2t, -y+1/4t, -x+3/4t'
'-z, -y, -x'
'z, y, x'
'x, y+1/2t, z+1/2t'
'-x, -y+1/2t, -z+1/2t'
'-x+3/4t, -y+3/4t, z'
'x+1/4t, y+1/4t, -z'
'-x+1/4t, y, -z+1/4t'
'x+3/4t, -y, z+3/4t'
'x+1/2t, -y+1/4t, -z+3/4t'
'-x+1/2t, y+3/4t, z+1/4t'
'z, x+1/2t, y+1/2t'
'-z, -x+1/2t, -y+1/2t'
'z+1/2t, -x+1/4t, -y+3/4t'
'-z+1/2t, x+3/4t, y+1/4t'
'-z+3/4t, -x+3/4t, y'
'z+1/4t, x+1/4t, -y'
'-z+1/4t, x, -y+1/4t'
'z+3/4t, -x, y+3/4t'
'y, z+1/2t, x+1/2t'
'-y, -z+1/2t, -x+1/2t'
'-y+1/4t, z, -x+1/4t'
'y+3/4t, -z, x+3/4t'
'y+1/2t, -z+1/4t, -x+3/4t'
'-y+1/2t, z+3/4t, x+1/4t'
'-y+3/4t, -z+3/4t, x'
'y+1/4t, z+1/4t, -x'
'y+3/4t, x+3/4t, -z'
'-y+1/4t, -x+1/4t, z'
'-y, -x+1/2t, -z+1/2t'
'y, x+1/2t, z+1/2t'
'y+1/4t, -x, z+1/4t'
'-y+3/4t, x, -z+3/4t'
'-y+1/2t, x+1/4t, z+3/4t'
'y+1/2t, -x+3/4t, -z+1/4t'
'x+3/4t, z+3/4t, -y'
'-x+1/4t, -z+1/4t, y'
'-x+1/2t, z+1/4t, y+3/4t'
'x+1/2t, -z+3/4t, -y+1/4t'
'-x, -z+1/2t, -y+1/2t'
'x, z+1/2t, y+1/2t'
'x+1/4t, -z, y+1/4t'
'-x+3/4t, z, -y+3/4t'
'z+3/4t, y+3/4t, -x'
'-z+1/4t, -y+1/4t, x'
'z+1/4t, -y, x+1/4t'
'-z+3/4t, y, -x+3/4t'
'-z+1/2t, y+1/4t, x+3/4t'
'z+1/2t, -y+3/4t, -x+1/4t'
'-z, -y+1/2t, -x+1/2t'
'z, y+1/2t, x+1/2t'
'x+1/2t, y, z+1/2t'
'-x+1/2t, -y, -z+1/2t'
'-x+1/4t, -y+1/4t, z'
'x+3/4t, y+3/4t, -z'
'-x+3/4t, y+1/2t, -z+1/4t'
'x+1/4t, -y+1/2t, z+3/4t'
'x, -y+3/4t, -z+3/4t'
'-x, y+1/4t, z+1/4t'
'z+1/2t, x, y+1/2t'
'-z+1/2t, -x, -y+1/2t'
'z, -x+3/4t, -y+3/4t'
'-z, x+1/4t, y+1/4t'
'-z+1/4t, -x+1/4t, y'
'z+3/4t, x+3/4t, -y'
'-z+3/4t, x+1/2t, -y+1/4t'
'z+1/4t, -x+1/2t, y+3/4t'
'y+1/2t, z, x+1/2t'
'-y+1/2t, -z, -x+1/2t'
'-y+3/4t, z+1/2t, -x+1/4t'
'y+1/4t, -z+1/2t, x+3/4t'
'y, -z+3/4t, -x+3/4t'
'-y, z+1/4t, x+1/4t'
'-y+1/4t, -z+1/4t, x'
'y+3/4t, z+3/4t, -x'
'y+1/4t, x+1/4t, -z'
'-y+3/4t, -x+3/4t, z'
'-y+1/2t, -x, -z+1/2t'
'y+1/2t, x, z+1/2t'
'y+3/4t, -x+1/2t, z+1/4t'
'-y+1/4t, x+1/2t, -z+3/4t'
'-y, x+3/4t, z+3/4t'
'y, -x+1/4t, -z+1/4t'
'x+1/4t, z+1/4t, -y'
'-x+3/4t, -z+3/4t, y'
'-x, z+3/4t, y+3/4t'
'x, -z+1/4t, -y+1/4t'
'-x+1/2t, -z, -y+1/2t'
'x+1/2t, z, y+1/2t'
'x+3/4t, -z+1/2t, y+1/4t'
'-x+1/4t, z+1/2t, -y+3/4t'
'z+1/4t, y+1/4t, -x'
'-z+3/4t, -y+3/4t, x'
'z+3/4t, -y+1/2t, x+1/4t'
'-z+1/4t, y+1/2t, -x+3/4t'
'-z, y+3/4t, x+3/4t'
'z, -y+1/4t, -x+1/4t'
'-z+1/2t, -y, -x+1/2t'
'z+1/2t, y, x+1/2t'
'x+1/2t, y+1/2t, z'
'-x+1/2t, -y+1/2t, -z'
'-x+1/4t, -y+3/4t, z+1/2t'
'x+3/4t, y+1/4t, -z+1/2t'
'-x+3/4t, y, -z+3/4t'
'x+1/4t, -y, z+1/4t'
'x, -y+1/4t, -z+1/4t'
'-x, y+3/4t, z+3/4t'
'z+1/2t, x+1/2t, y'
'-z+1/2t, -x+1/2t, -y'
'z, -x+1/4t, -y+1/4t'
'-z, x+3/4t, y+3/4t'
'-z+1/4t, -x+3/4t, y+1/2t'
'z+3/4t, x+1/4t, -y+1/2t'
'-z+3/4t, x, -y+3/4t'
'z+1/4t, -x, y+1/4t'
'y+1/2t, z+1/2t, x'
'-y+1/2t, -z+1/2t, -x'
'-y+3/4t, z, -x+3/4t'
'y+1/4t, -z, x+1/4t'
'y, -z+1/4t, -x+1/4t'
'-y, z+3/4t, x+3/4t'
'-y+1/4t, -z+3/4t, x+1/2t'
'y+3/4t, z+1/4t, -x+1/2t'
'y+1/4t, x+3/4t, -z+1/2t'
'-y+3/4t, -x+1/4t, z+1/2t'
'-y+1/2t, -x+1/2t, -z'
'y+1/2t, x+1/2t, z'
'y+3/4t, -x, z+3/4t'
'-y+1/4t, x, -z+1/4t'
'-y, x+1/4t, z+1/4t'
'y, -x+3/4t, -z+3/4t'
'x+1/4t, z+3/4t, -y+1/2t'
'-x+3/4t, -z+1/4t, y+1/2t'
'-x, z+1/4t, y+1/4t'
'x, -z+3/4t, -y+3/4t'
'-x+1/2t, -z+1/2t, -y'
'x+1/2t, z+1/2t, y'
'x+3/4t, -z, y+3/4t'
'-x+1/4t, z, -y+1/4t'
'z+1/4t, y+3/4t, -x+1/2t'
'-z+3/4t, -y+1/4t, x+1/2t'
'z+3/4t, -y, x+3/4t'
'-z+1/4t, y, -x+1/4t'
'-z, y+1/4t, x+1/4t'
'z, -y+3/4t, -x+3/4t'
'-z+1/2t, -y+1/2t, -x'
'z+1/2t, y+1/2t, x'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
FeA 1.0 0.125000 0.125000 0.125000 Uiso 1.000000 Fe
FeB 0.9995 0.500000 0.500000 0.500000 Uiso 1.000000 Fe
O 1.0 0.255500 0.255500 0.255500 Uiso 1.000000 O |
回复此楼
