data_TlZnBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   6.4
_cell_angle_alpha   144.62
_cell_angle_beta   144.62
_cell_angle_gamma   50.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TlZnBr
_chemical_formula_sum   'Tl1 Zn1 Br1'
_cell_volume   87.43
_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  Tl1  1  0.0  0.0  0.83  1.0
  Zn  Zn2  1  0.0  0.0  0.66  1.0
  Br  Br0  1  0.0  0.0  0.06  1.0

data_TlZnBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   6.4
_cell_angle_alpha   90.0
_cell_angle_beta   115.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TlZnBr
_chemical_formula_sum   'Tl2 Zn2 Br2'
_cell_volume   174.86
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.33  0.5  0.83  1.0
  Zn  Zn1  2  0.16  0.5  0.66  1.0
  Br  Br2  2  0.06  0.0  0.06  1.0

Tl Zn Br
Tl Zn Br 0 1 o o o 0 2 o o + 