data_Hf2IrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.99
_cell_length_b   3.99
_cell_length_c   7.45
_cell_angle_alpha   106.3
_cell_angle_beta   106.3
_cell_angle_gamma   58.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2IrBr
_chemical_formula_sum   'Hf2 Ir1 Br1'
_cell_volume   95.71
_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
  Hf  Hf1  1  0.58  0.0  0.28  1.0
  Hf  Hf2  1  0.99  0.0  0.78  1.0
  Ir  Ir3  1  0.29  0.0  0.53  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Hf2IrBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.89
_cell_length_b   3.99
_cell_length_c   7.4
_cell_angle_alpha   75.13
_cell_angle_beta   74.75
_cell_angle_gamma   60.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2IrBr
_chemical_formula_sum   'Hf2 Ir1 Br1'
_cell_volume   95.71
_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
  Hf  Hf0  1  0.0  0.21  0.78  1.0
  Hf  Hf1  1  0.0  0.3  0.28  1.0
  Ir  Ir2  1  0.0  0.76  0.53  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Hf Hf Ir Br
Hf Hf Ir Br 0 3 o o o 0 3 + o o 0 2 o o o 0 2 + o o 1 3 + o + 1 2 + o o 1 2 o o o 