data_[Tl2Cr2Se2]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [3.6403]
_cell_length_b [21.4489]
_cell_length_c [5.5038]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7223]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [TlCrSe]
_chemical_formula_sum '[Tl2 Cr2 Se2]'
_cell_volume [373.2046]
_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
[
  Tl  Tl0  2  0.1744  0.4589  0.8048  1
  Cr  Cr1  2  0.9890  0.4028  0.2381  1
  Se  Se2  2  0.6603  0.3497  0.4680  1
]