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小木虫: 金币+0.5, 给个红包，谢谢回帖
#======================================================================
# CRYSTAL DATA
#----------------------------------------------------------------------
data_VESTA_phase_1
_chemical_name_common ' Na~4~Mn^2+^Mn^3+^(PO~4~)~3~, '
_cell_length_a 8.9647(7)
_cell_length_b 8.9647(7)
_cell_length_c 21.494(2)
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 120.000000
_cell_volume 1495.943930
_space_group_name_H-M_alt 'R -3 c'
_space_group_IT_number 167
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-y, x-y, z'
'y, -x+y, -z'
'-x+y, -x, z'
'x-y, x, -z'
'y, x, -z+1/2'
'-y, -x, z+1/2'
'x-y, -y, -z+1/2'
'-x+y, y, z+1/2'
'-x, -x+y, -z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-x+2/3, -y+1/3, -z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'y+2/3, x+1/3, -z+5/6'
'-y+2/3, -x+1/3, z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-x+1/3, -y+2/3, -z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'y+1/3, x+2/3, -z+1/6'
'-y+1/3, -x+2/3, z+1/6'
'x-y+1/3, -y+2/3, -z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'-x+1/3, -x+y+2/3, -z+1/6'
'x+1/3, x-y+2/3, z+1/6'
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 0.0136(7) 0.2090(7) 0.1932(2) Uiso 0.000060 O
O2 1.0 0.1863(5) 0.1721(5) 0.0852(4) Uiso 0.000060 O
P1 1.0 0.2980(4) 0.000000 0.250000 Uiso 0.000060 P
Na2 0.9710 0.6425(5) 0.000000 0.250000 Uiso 0.014000 Na
Mn 0.5000 0.000000 0.000000 0.14901(10) Uiso 0.000060 Mn
Na1 1.0400 0.000000 0.000000 0.000000 Uiso 0.009000 Na
V 0.5000 0.000000 0.000000 0.14901(10) Uiso 0.000060 V |
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