data_[Ca10Te8S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.3992]
_cell_length_b [6.2962]
_cell_length_c [22.2421]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca5Te4S]
_chemical_formula_sum '[Ca10 Te8 S2]'
_cell_volume [616.0762]
_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  4  0.0000  0.5000  0.2029  1
  Ca  Ca1  4  0.0000  0.5000  0.4120  1
  Ca  Ca2  2  0.0000  0.5000  0.0000  1
  Te  Te3  4  0.0000  0.0000  0.1947  1
  Te  Te4  4  0.0000  0.0000  0.4007  1
  S  S5  2  0.0000  0.0000  0.0000  1
]