data_[Ca6Tl12Ni6Cl36]
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
  Ni  1.9100  1.3500  0.7400
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.1591]
_cell_length_b [7.1591]
_cell_length_c [37.9166]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [CaTl2NiCl6]
_chemical_formula_sum '[Ca6 Tl12 Ni6 Cl36]'
_cell_volume [1682.9752]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.4140  1.0
  Tl  Tl1  6  0.0000  0.0000  0.1383  1.0
  Tl  Tl2  6  0.0000  0.0000  0.3046  1.0
  Ni  Ni3  3  -0.0000  -0.0000  0.5000  1.0
  Ni  Ni4  3  0.0000  0.0000  0.0000  1.0
  Cl  Cl5  18  0.0144  0.5072  0.1295  1.0
  Cl  Cl6  18  0.0145  0.5073  0.7033  1.0
]