data_ZnTe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42
_cell_length_b   5.42
_cell_length_c   4.44
_cell_angle_alpha   105.98
_cell_angle_beta   105.98
_cell_angle_gamma   108.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnTe2Br
_chemical_formula_sum   'Zn1 Te2 Br1'
_cell_volume   109.31
_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
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.54  0.8  0.96  1.0
  Te  Te2  1  0.54  0.2  0.96  1.0
  Br  Br0  1  0.17  0.0  0.0  1.0

data_ZnTe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.44
_cell_length_b   5.42
_cell_length_c   5.42
_cell_angle_alpha   108.38
_cell_angle_beta   105.98
_cell_angle_gamma   105.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnTe2Br
_chemical_formula_sum   'Zn1 Te2 Br1'
_cell_volume   109.31
_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
  Zn  Zn0  1  0.0  0.0  0.0  1.0
  Te  Te1  1  0.96  0.54  0.2  1.0
  Te  Te2  1  0.96  0.54  0.8  1.0
  Br  Br3  1  0.0  0.17  0.0  1.0

Zn Te Te Br