data_[Zr4Tl4Cr2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Tl  1.6200  1.9000  1.3325
  Cr  1.6600  1.4000  0.9400
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.5929]
_cell_length_b [11.4114]
_cell_length_c [8.3046]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0291]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2Tl2CrSe6]
_chemical_formula_sum '[Zr4 Tl4 Cr2 Se12]'
_cell_volume [600.4996]
_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
[
  Zr  Zr0  4  0.0000  0.3301  0.5000  1.0
  Tl  Tl1  4  0.0000  0.1712  0.0000  1.0
  Cr  Cr2  2  0.0000  0.0000  0.5000  1.0
  Se  Se3  8  0.2316  0.1593  0.6954  1.0
  Se  Se4  4  0.2472  0.5000  0.6907  1.0
]