data_[Zr2U4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  U  1.3800  1.7500  0.9913
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.3249]
_cell_length_b [3.9038]
_cell_length_c [8.0316]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6511]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr(US3)2]
_chemical_formula_sum '[Zr2 U4 S12]'
_cell_volume [523.0606]
_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
[
  Zr  Zr0  2  0.0000  0.5000  0.0000  1
  U  U1  4  0.1635  0.0000  0.3251  1
  S  S2  4  0.0040  0.0000  0.2201  1
  S  S3  4  0.1545  0.5000  0.0927  1
  S  S4  4  0.1754  0.5000  0.5588  1
]