data_Zn2TeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75
_cell_length_b   6.75
_cell_length_c   6.75
_cell_angle_alpha   146.19
_cell_angle_beta   146.19
_cell_angle_gamma   48.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2TeBr
_chemical_formula_sum   'Zn2 Te1 Br1'
_cell_volume   95.01
_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  Zn2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.96  0.0  0.08  1.0
  Te  Te1  1  0.0  0.96  0.08  1.0
  Br  Br0  1  0.0  0.0  0.16  1.0

data_Zn2TeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.93
_cell_length_b   3.93
_cell_length_c   6.75
_cell_angle_alpha   106.91
_cell_angle_beta   106.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2TeBr
_chemical_formula_sum   'Zn2 Te1 Br1'
_cell_volume   95.01
_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
  Zn  Zn1  1  0.92  0.0  0.89  1.0
  Te  Te2  1  0.89  0.96  0.89  1.0
  Br  Br3  1  0.84  0.0  0.84  1.0

Zn Zn Te Br