data_[Ca10U2S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  U  1.3800  1.7500  0.9913
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [I-4]
_cell_length_a [8.4070]
_cell_length_b [8.4070]
_cell_length_c [8.5238]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Ca5US8]
_chemical_formula_sum '[Ca10 U2 S16]'
_cell_volume [602.4418]
_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
[
  Ca  Ca0  8  0.1228  0.7403  0.8705  1
  Ca  Ca1  2  0.0000  0.0000  0.5000  1
  U  U2  2  0.0000  0.5000  0.2500  1
  S  S3  8  0.0641  0.7990  0.1940  1
  S  S4  8  0.0709  0.6767  0.5431  1
]