data_[Tl12Cr5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cr  1.6600  1.4000  0.9400
]
_symmetry_space_group_name_H-M [P6mm]
_cell_length_a [9.4231]
_cell_length_b [9.4231]
_cell_length_c [19.9022]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [183]
_chemical_formula_structural [Tl12Cr5]
_chemical_formula_sum '[Tl12 Cr5]'
_cell_volume [1530.4468]
_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
[
  Tl  Tl0  6  0.1901  0.3803  0.5103  1
  Tl  Tl1  3  0.0000  0.5000  0.3867  1
  Tl  Tl2  2  0.3333  0.6667  0.6330  1
  Tl  Tl3  1  0.0000  0.0000  0.4249  1
  Cr  Cr4  3  0.0000  0.5000  0.5808  1
  Cr  Cr5  2  0.3333  0.6667  0.4225  1
]