data_Tl2InAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   6.39
_cell_angle_alpha   143.66
_cell_angle_beta   131.82
_cell_angle_gamma   61.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2InAs
_chemical_formula_sum   'Tl2 In1 As1'
_cell_volume   113.97
_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  Tl2  1  0.0  0.0  0.85  1.0
  Tl  Tl3  1  0.99  0.0  0.12  1.0
  In  In1  1  0.0  0.61  0.2  1.0
  As  As0  1  0.0  0.0  0.76  1.0

data_Tl2InAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.99
_cell_length_b   5.22
_cell_length_c   6.39
_cell_angle_alpha   114.09
_cell_angle_beta   108.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2InAs
_chemical_formula_sum   'Tl2 In1 As1'
_cell_volume   113.97
_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  0.0  0.12  0.13  1.0
  Tl  Tl1  1  0.0  0.85  0.85  1.0
  In  In2  1  0.39  0.6  0.6  1.0
  As  As3  1  0.0  0.76  0.76  1.0

Tl Tl In As
Tl Tl In As 0 3 o o o 0 1 - o + 0 2 o - o 0 2 o o + 2 3 o + o 2 3 o o - 