data_ZrIrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.61
_cell_length_b   7.61
_cell_length_c   4.23
_cell_angle_alpha   91.7
_cell_angle_beta   91.7
_cell_angle_gamma   26.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrIrBr2
_chemical_formula_sum   'Zr1 Ir1 Br2'
_cell_volume   109.82
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.34  0.0  0.12  1.0
  Br  Br0  1  0.16  0.0  0.3  1.0
  Br  Br1  1  0.53  0.0  0.93  1.0

data_ZrIrBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   4.23
_cell_length_c   7.61
_cell_angle_alpha   91.7
_cell_angle_beta   103.3
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrIrBr2
_chemical_formula_sum   'Zr1 Ir1 Br2'
_cell_volume   109.82
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.0  0.12  0.34  1.0
  Br  Br2  1  0.0  0.3  0.16  1.0
  Br  Br3  1  0.0  0.93  0.53  1.0

Zr Ir Br Br