data_Hf2InBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   5.78
_cell_angle_alpha   136.59
_cell_angle_beta   136.59
_cell_angle_gamma   63.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2InBr
_chemical_formula_sum   'Hf2 In1 Br1'
_cell_volume   89.91
_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  0.14  0.0  0.46  1.0
  Hf  Hf2  1  0.0  0.0  0.92  1.0
  In  In3  1  0.0  0.14  0.46  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Hf2InBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.27
_cell_length_b   4.27
_cell_length_c   5.78
_cell_angle_alpha   111.71
_cell_angle_beta   111.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2InBr
_chemical_formula_sum   'Hf2 In1 Br1'
_cell_volume   89.91
_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  0.08  0.0  0.08  1.0
  Hf  Hf1  1  0.54  0.0  0.67  1.0
  In  In2  1  0.67  0.14  0.67  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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