data_[U12P4Se12]
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 [8.2292]
_cell_length_b [11.8620]
_cell_length_c [7.1870]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.7029]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [U3PSe3]
_chemical_formula_sum '[U12 P4 Se12]'
_cell_volume [700.0927]
_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  0.1573  0.3410  0.3285  1
  U  U1  4  0.0533  0.0000  0.1616  1
  P  P2  4  0.2232  0.5000  0.0922  1
  Se  Se3  4  0.0000  0.1471  0.5000  1
  Se  Se4  4  0.0000  0.2285  0.0000  1
  Se  Se5  4  0.1348  0.5000  0.6480  1
]