data_[Tl2In1As2]
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 [Pm]
_cell_length_a [6.6827]
_cell_length_b [3.5574]
_cell_length_c [18.3056]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Tl2InAs2]
_chemical_formula_sum '[Tl2 In1 As2]'
_cell_volume [435.1865]
_cell_formula_units_Z [1]
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  1  0.0132  0.5000  0.5872  1
  Tl  Tl1  1  0.3125  0.0000  0.4125  1
  In  In2  1  0.4972  0.5000  0.5931  1
  As  As3  1  0.7302  0.0000  0.4875  1
  As  As4  1  0.9130  0.5000  0.4197  1
]