data_Tl2BiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.37
_cell_length_b   6.37
_cell_length_c   5.74
_cell_angle_alpha   116.07
_cell_angle_beta   116.07
_cell_angle_gamma   36.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2BiAs
_chemical_formula_sum   'Tl2 Bi1 As1'
_cell_volume   122.67
_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  0.08  0.0  0.02  1.0
  Tl  Tl3  1  0.84  0.0  0.24  1.0
  Bi  Bi1  1  0.62  0.0  0.42  1.0
  As  As0  1  0.76  0.0  0.96  1.0

data_Tl2BiAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.98
_cell_length_b   5.74
_cell_length_c   6.37
_cell_angle_alpha   116.07
_cell_angle_beta   108.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2BiAs
_chemical_formula_sum   'Tl2 Bi1 As1'
_cell_volume   122.67
_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  0.02  0.08  1.0
  Tl  Tl1  1  0.0  0.24  0.84  1.0
  Bi  Bi2  1  0.0  0.42  0.62  1.0
  As  As3  1  0.0  0.96  0.76  1.0

Tl Tl Bi As
Tl Tl Bi As 0 3 - o - 1 3 o o - 1 2 o o o 