data_[Ca4Al8Te4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Te  2.1000  1.4000  1.2933
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [12.4676]
_cell_length_b [11.3986]
_cell_length_c [6.8573]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8573]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [CaAl2TeS6]
_chemical_formula_sum '[Ca4 Al8 Te4 S24]'
_cell_volume [950.0722]
_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
[
  Ca  Ca0  4  0.0000  0.0954  0.2500  1.0
  Al  Al1  8  0.1926  0.4106  0.2514  1.0
  Te  Te2  4  0.0000  0.2711  0.7500  1.0
  S  S3  8  0.1139  0.1064  0.6492  1.0
  S  S4  8  0.1342  0.2413  0.1028  1.0
  S  S5  8  0.1456  0.4306  0.5540  1.0
]