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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_SD1812105-standardized_unitcell'
_cell_length_a 6.078800
_cell_length_b 6.078800
_cell_length_c 7.182700
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 120.000000
_cell_volume 229.855080
_space_group_name_H-M_alt 'P -6'
_space_group_IT_number 174
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -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
O1 1.0 0.119230 0.307370 0.324100 Uiso ? O
Zn 1.0 0.003230 0.509170 0.500000 Uiso ? Zn
O3 1.0 0.666667 0.333333 0.374300 Uiso ? O
O2 1.0 0.333333 0.666667 0.200000 Uiso ? O
V 1.0 0.000000 0.000000 0.254200 Uiso ? V
O4 1.0 0.000000 0.000000 0.000000 Uiso ? O
#======================================================================
# CRYSTAL DATA
#----------------------------------------------------------------------
data_VESTA_phase_2
_chemical_name_common 'sm_isp_SD1812105-published_cell'
_cell_length_a 6.07877(8)
_cell_length_b 6.07877(8)
_cell_length_c 7.1827(2)
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 120.000000
_cell_volume 229.852809
_space_group_name_H-M_alt 'P -6'
_space_group_IT_number 174
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z'
'-y, x-y, -z'
'-x+y, -x, -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
Zn 1.0 0.3301(8) 0.1575(9) 0.000000 Uiso ? Zn
V 1.0 0.333333 0.666667 0.7542(4) Uiso ? V
O1 1.0 0.1452(14) -0.2141(11) 0.8241(7) Uiso ? O
O2 1.0 0.000000 0.000000 0.300000 Uiso ? O
O3 1.0 0.666667 0.333333 0.1257(13) Uiso ? O
O4 1.0 0.333333 0.666667 0.500000 Uiso ? O
#======================================================================
# CRYSTAL DATA
#----------------------------------------------------------------------
data_VESTA_phase_3
_chemical_name_common 'sm_isp_SD1812105-niggli_reduced_cell'
_cell_length_a 6.078800
_cell_length_b 6.078800
_cell_length_c 7.182700
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 120.000000
_cell_volume 229.855080
_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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