data_[Ca1Tl1Sb1Cl6]
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
  Sb  2.0500  1.4500  0.8300
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [7.1088]
_cell_length_b [7.1088]
_cell_length_c [6.9775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [CaTlSbCl6]
_chemical_formula_sum '[Ca1 Tl1 Sb1 Cl6]'
_cell_volume [305.3681]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5000  1
  Tl  Tl1  1  0.6667  0.3333  0.0000  1
  Sb  Sb2  1  0.3333  0.6667  0.5000  1
  Cl  Cl3  6  0.0382  0.3417  0.7181  1
]