data_[Tl2Cr10Se16]
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 [C2/m]
_cell_length_a [19.0005]
_cell_length_b [3.6803]
_cell_length_c [9.0627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2700]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TlCr5Se8]
_chemical_formula_sum '[Tl2 Cr10 Se16]'
_cell_volume [611.3579]
_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  0.0000  0.0000  0.0000  1.0
  Cr  Cr1  4  0.1577  0.0000  0.4749  1.0
  Cr  Cr2  4  0.2041  0.0000  0.8337  1.0
  Cr  Cr3  2  0.0000  0.5000  0.5000  1.0
  Se  Se4  4  0.0756  0.0000  0.6529  1.0
  Se  Se5  4  0.0840  0.5000  0.3234  1.0
  Se  Se6  4  0.1705  0.5000  0.9894  1.0
  Se  Se7  4  0.2382  0.5000  0.6557  1.0
]