data_Tl2BiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   7.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2BiAs
_chemical_formula_sum   'Tl2 Bi1 As1'
_cell_volume   111.75
_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  1.0  1.0  0.44  1.0
  Tl  Tl3  1  1.0  1.0  0.57  1.0
  Bi  Bi1  1  0.0  0.0  0.51  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_Tl2BiAs
_symmetry_space_group_name_H-M   P4/mmm
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   7.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   123
_chemical_formula_structural   Tl2BiAs
_chemical_formula_sum   'Tl2 Bi1 As1'
_cell_volume   111.75
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-y, x, z'
  4  'y, -x, -z'
  5  '-x, -y, z'
  6  'x, y, -z'
  7  'y, -x, z'
  8  '-y, x, -z'
  9  'x, -y, -z'
  10  '-x, y, z'
  11  '-y, -x, -z'
  12  'y, x, z'
  13  '-x, y, -z'
  14  'x, -y, z'
  15  'y, x, -z'
  16  '-y, -x, 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  2  0.0  0.0  0.44  1.0
  Bi  Bi1  1  0.0  0.0  0.5  1.0
  As  As2  1  0.0  0.0  0.0  1.0

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