data_[Zr2Tl6Cr4Se12]
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 [6.5388]
_cell_length_b [11.3312]
_cell_length_c [8.4284]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.0550]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrTl3(CrSe3)2]
_chemical_formula_sum '[Zr2 Tl6 Cr4 Se12]'
_cell_volume [603.0461]
_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  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl1  4  0.0000  0.1643  0.5000  1.0
  Tl  Tl2  2  0.0000  0.5000  0.5000  1.0
  Cr  Cr3  4  0.0000  0.3335  0.0000  1.0
  Se  Se4  8  0.2347  0.1746  0.1806  1.0
  Se  Se5  4  0.2110  0.5000  0.1793  1.0
]