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#======================================================================
# CRYSTAL DATA
#----------------------------------------------------------------------
data_VESTA_phase_1
_chemical_name_common 'sm_isp_SD0556304-standardized_unitcell'
_cell_length_a 11.710000
_cell_length_b 3.670000
_cell_length_c 9.720000
_cell_angle_alpha 90.000000
_cell_angle_beta 101.500000
_cell_angle_gamma 90.000000
_cell_volume 409.337896
_space_group_name_H-M_alt 'C 2/m'
_space_group_IT_number 12
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-x, y, -z'
'x, -y, z'
'x+1/2t, y+1/2t, z'
'-x+1/2t, -y+1/2t, -z'
'-x+1/2t, y+1/2t, -z'
'x+1/2t, -y+1/2t, 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 0.125500 0.000000 0.127400 Uiso ? O
V1 1.0 0.292100 0.000000 0.155300 Uiso ? V
O2 1.0 0.326200 0.000000 0.316800 Uiso ? O
O3 1.0 0.439700 0.000000 0.093700 Uiso ? O
V2 1.0 0.588800 0.000000 0.153300 Uiso ? V
O4 1.0 0.598900 0.000000 0.322100 Uiso ? O
O5 1.0 0.766200 0.000000 0.112800 Uiso ? O
N1 1.0 0.000000 0.000000 0.500000 Uiso ? N
#======================================================================
# CRYSTAL DATA
#----------------------------------------------------------------------
data_VESTA_phase_2
_chemical_name_common 'sm_isp_SD0556304-published_cell'
_cell_length_a 11.71(8)
_cell_length_b 3.67(8)
_cell_length_c 9.72(8)
_cell_angle_alpha 90.000000
_cell_angle_beta 101.500000
_cell_angle_gamma 90.000000
_cell_volume 409.337896
_space_group_name_H-M_alt 'C 2/m'
_space_group_IT_number 12
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
'-x, y, -z'
'x, -y, z'
'x+1/2t, y+1/2t, z'
'-x+1/2t, -y+1/2t, -z'
'-x+1/2t, y+1/2t, -z'
'x+1/2t, -y+1/2t, 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
#======================================================================
# CRYSTAL DATA
#----------------------------------------------------------------------
data_VESTA_phase_3
_chemical_name_common 'sm_isp_SD0556304-niggli_reduced_cell'
_cell_length_a 3.670000
_cell_length_b 6.135800
_cell_length_c 9.720000
_cell_angle_alpha 100.967003
_cell_angle_beta 90.000000
_cell_angle_gamma 107.401001
_cell_volume 204.668806
_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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