data_[U8P4Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  U  1.3800  1.7500  0.9913
  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 [16.7652]
_cell_length_b [3.9032]
_cell_length_c [8.8510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.6387]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [U2PSe3]
_chemical_formula_sum '[U8 P4 Se12]'
_cell_volume [522.1604]
_cell_formula_units_Z [4]
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
[
  U  U0  4  0.0096  0.5000  0.8656  1
  U  U1  4  0.2498  0.0000  0.7312  1
  P  P2  4  0.1084  0.0000  0.1176  1
  Se  Se3  4  0.0486  0.0000  0.6615  1
  Se  Se4  4  0.1538  0.5000  0.4717  1
  Se  Se5  4  0.1859  0.5000  0.8966  1
]