data_[Tl6In2As6]
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 [Pnc2]
_cell_length_a [20.7269]
_cell_length_b [5.4707]
_cell_length_c [10.2806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [Tl3InAs3]
_chemical_formula_sum '[Tl6 In2 As6]'
_cell_volume [1165.7112]
_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  4  0.3619  0.5150  0.7345  1
  Tl  Tl1  2  0.5000  0.0000  0.4058  1
  In  In2  2  0.5000  0.0000  0.0738  1
  As  As3  4  0.4067  0.0085  0.8685  1
  As  As4  2  0.5000  0.0000  0.7122  1
]