data_Hf2CuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   147.84
_cell_angle_beta   129.15
_cell_angle_gamma   61.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CuBr
_chemical_formula_sum   'Hf2 Cu1 Br1'
_cell_volume   77.6
_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  Hf2  1  0.0  0.47  0.91  1.0
  Hf  Hf3  1  0.0  0.0  0.56  1.0
  Cu  Cu1  1  0.0  0.0  0.43  1.0
  Br  Br0  1  0.59  0.0  0.87  1.0

data_Hf2CuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   4.93
_cell_length_c   5.75
_cell_angle_alpha   115.42
_cell_angle_beta   106.08
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CuBr
_chemical_formula_sum   'Hf2 Cu1 Br1'
_cell_volume   77.6
_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  0.56  0.56  1.0
  Hf  Hf1  1  0.53  0.45  0.45  1.0
  Cu  Cu2  1  0.0  0.43  0.43  1.0
  Br  Br3  1  0.0  0.87  0.27  1.0

Hf Hf Cu Br
Hf Hf Cu Br 0 2 o + + 0 2 o o o 0 1 o o o 0 3 o + + 0 3 o o o 0 3 - + o 0 3 - o - 1 2 o o o 1 3 o o o 1 3 - o - 2 3 o o o 2 3 - o - 3 3 o + + 