data_[Ca2Tl10Te8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.2965]
_cell_length_b [4.8300]
_cell_length_c [8.1571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.9339]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaTl5Te4]
_chemical_formula_sum '[Ca2 Tl10 Te8]'
_cell_volume [737.8875]
_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  2  0.0000  0.5000  0.0000  1.0
  Tl  Tl1  4  0.1745  0.0000  0.5819  1.0
  Tl  Tl2  4  0.1993  0.0000  0.0917  1.0
  Tl  Tl3  2  0.0000  0.5000  0.5000  1.0
  Te  Te4  4  0.0551  0.0000  0.8151  1.0
  Te  Te5  4  0.1447  0.5000  0.3042  1.0
]