data_[Tl12In4As8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.1371]
_cell_length_b [4.3998]
_cell_length_c [11.8918]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.7378]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl3InAs2]
_chemical_formula_sum '[Tl12 In4 As8]'
_cell_volume [754.2025]
_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  0.0584  0.0000  0.2445  1
  Tl  Tl1  4  0.1415  0.5000  0.0172  1
  Tl  Tl2  4  0.2409  0.0000  0.6356  1
  In  In3  4  0.0804  0.5000  0.6669  1
  As  As4  4  0.1115  0.5000  0.4623  1
  As  As5  4  0.1487  0.0000  0.8296  1
]