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【答案】应助回帖
感谢参与，应助指数 +1
#======================================================================
# CRYSTAL DATA
#----------------------------------------------------------------------
data_VESTA_phase_1
_chemical_name_common 'sm_isp_SD1502577-standardized_unitcell'
_cell_length_a 5.721000
_cell_length_b 5.721000
_cell_length_c 9.266400
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
_cell_volume 303.287830
_space_group_name_H-M_alt 'I 4 1/a m'
_space_group_IT_number 141
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-x+1/2t, -y, z+1/2t'
'x+1/2t, y, -z+1/2t'
'-y+1/4t, x+3/4t, z+1/4t'
'y+3/4t, -x+1/4t, -z+3/4t'
'y+1/4t, -x+1/4t, z+3/4t'
'-y+3/4t, x+3/4t, -z+1/4t'
'-x+1/2t, y, -z+1/2t'
'x+1/2t, -y, z+1/2t'
'x, -y, -z'
'-x, y, z'
'y+1/4t, x+3/4t, -z+1/4t'
'-y+3/4t, -x+1/4t, z+3/4t'
'-y+1/4t, -x+1/4t, -z+3/4t'
'y+3/4t, x+3/4t, z+1/4t'
'x+1/2t, y+1/2t, z+1/2t'
'-x+1/2t, -y+1/2t, -z+1/2t'
'-x, -y+1/2t, z'
'x, y+1/2t, -z'
'-y+3/4t, x+1/4t, z+3/4t'
'y+1/4t, -x+3/4t, -z+1/4t'
'y+3/4t, -x+3/4t, z+1/4t'
'-y+1/4t, x+1/4t, -z+3/4t'
'-x, y+1/2t, -z'
'x, -y+1/2t, z'
'x+1/2t, -y+1/2t, -z+1/2t'
'-x+1/2t, y+1/2t, z+1/2t'
'y+3/4t, x+1/4t, -z+3/4t'
'-y+1/4t, -x+3/4t, z+1/4t'
'-y+3/4t, -x+3/4t, -z+1/4t'
'y+1/4t, x+1/4t, z+3/4t'
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
O1 1.0 0.000000 0.550000 0.225000 Uiso ? O
Mn1 1.0 0.000000 0.000000 0.000000 Uiso ? Mn
Co1 1.0 0.000000 0.250000 0.375000 Uiso ? Co
#======================================================================
# CRYSTAL DATA
#----------------------------------------------------------------------
data_VESTA_phase_2
_chemical_name_common 'sm_isp_SD1502577-niggli_reduced_cell'
_cell_length_a 5.721000
_cell_length_b 5.721000
_cell_length_c 6.150700
_cell_angle_alpha 117.714996
_cell_angle_beta 117.714996
_cell_angle_gamma 90.000000
_cell_volume 151.641486
_space_group_name_H-M_alt 'P 1'
_space_group_IT_number 1
loop_
_space_group_symop_operation_xyz
'x, y, z'
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 |
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