data_[Tl12As4Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  As  2.1800  1.1500  0.6600
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.0121]
_cell_length_b [3.9311]
_cell_length_c [8.7194]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.8867]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl3AsSe]
_chemical_formula_sum '[Tl12 As4 Se4]'
_cell_volume [651.3261]
_cell_formula_units_Z [4]
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  4  0.0515  0.0000  0.3338  1.0
  Tl  Tl1  4  0.0854  0.5000  0.9670  1.0
  Tl  Tl2  4  0.2102  0.0000  0.6627  1.0
  As  As3  4  0.2198  0.0000  0.0575  1.0
  Se  Se4  4  0.0806  0.5000  0.6322  1.0
]