data_Zn2IrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   3.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   104.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2IrBr
_chemical_formula_sum   'Zn2 Ir1 Br1'
_cell_volume   65.87
_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  0.43  0.14  0.54  1.0
  Zn  Zn3  1  0.43  0.86  0.54  1.0
  Ir  Ir1  1  0.87  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Zn2IrBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.7
_cell_length_c   4.7
_cell_angle_alpha   104.69
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2IrBr
_chemical_formula_sum   'Zn2 Ir1 Br1'
_cell_volume   65.87
_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  0.54  0.43  0.14  1.0
  Zn  Zn1  1  0.54  0.43  0.86  1.0
  Ir  Ir2  1  0.0  0.87  0.0  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Zn Zn Ir Br
Zn Zn Ir Br 0 1 o - o 2 3 + o o 