data_[Ca6Tl12]
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
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [20.5464]
_cell_length_b [5.1179]
_cell_length_c [20.5464]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaTl2]
_chemical_formula_sum '[Ca6 Tl12]'
_cell_volume [1871.0796]
_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  2  0.0276  0.2500  0.5727  1
  Ca  Ca1  2  0.0850  0.7500  0.7443  1
  Ca  Ca2  2  0.2174  0.2500  0.5874  1
  Tl  Tl3  2  0.0355  0.7500  0.2937  1
  Tl  Tl4  2  0.0601  0.2500  0.4263  1
  Tl  Tl5  2  0.1439  0.7500  0.6218  1
  Tl  Tl6  2  0.1564  0.2500  0.3447  1
  Tl  Tl7  2  0.1806  0.7500  0.4748  1
  Tl  Tl8  2  0.1829  0.2500  0.7380  1
]