data_[Ca2Ta2Tl2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ta  1.5000  1.4500  0.8200
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.8441]
_cell_length_b [6.9580]
_cell_length_c [8.8092]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9113]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaTaTlS4]
_chemical_formula_sum '[Ca2 Ta2 Tl2 S8]'
_cell_volume [401.3634]
_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  0.2226  0.2500  0.5522  1.0
  Ta  Ta1  2  0.2330  0.7500  0.3272  1.0
  Tl  Tl2  2  0.2564  0.2500  0.0669  1.0
  S  S3  4  0.0118  0.0056  0.2863  1.0
  S  S4  2  0.4346  0.7500  0.1617  1.0
  S  S5  2  0.4348  0.7500  0.5813  1.0
]