data_[U4P2S12]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.6110]
_cell_length_b [3.6698]
_cell_length_c [18.7633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [U2PS6]
_chemical_formula_sum '[U4 P2 S12]'
_cell_volume [1281.4966]
_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
[
  U  U0  4  0.1513  0.0000  0.5266  1
  P  P1  2  0.0000  0.5000  0.5000  1
  S  S2  4  0.0747  0.5000  0.6003  1
  S  S3  4  0.1061  0.5000  0.4328  1
  S  S4  4  0.2439  0.5000  0.5749  1
]