data_[U12P4Se24]
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 [Cmc2_1]
_cell_length_a [11.0480]
_cell_length_b [13.5795]
_cell_length_c [6.9657]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [U3PSe6]
_chemical_formula_sum '[U12 P4 Se24]'
_cell_volume [1045.0470]
_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  8  0.1827  0.1048  0.4873  1
  U  U1  4  0.0000  0.4020  0.6216  1
  P  P2  4  0.0000  0.1286  0.1162  1
  Se  Se3  8  0.1630  0.4613  0.3055  1
  Se  Se4  8  0.1712  0.2666  0.7756  1
  Se  Se5  4  0.0000  0.0263  0.7747  1
  Se  Se6  4  0.0000  0.2384  0.3653  1
]