data_[Th6P4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Th  1.3000  1.8000  1.0800
  P  2.1900  1.0000  0.5500
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.7012]
_cell_length_b [4.1420]
_cell_length_c [7.3785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.4482]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Th3(PSe)2]
_chemical_formula_sum '[Th6 P4 Se4]'
_cell_volume [411.7907]
_cell_formula_units_Z [2]
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
[
  Th  Th0  4  0.2396  0.0000  0.7578  1
  Th  Th1  2  0.0000  0.0000  0.0000  1
  P  P2  4  0.1251  0.5000  0.8884  1
  Se  Se3  4  0.1283  0.0000  0.3720  1
]