data_Hf2CuBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   3.14
_cell_angle_alpha   96.61
_cell_angle_beta   96.61
_cell_angle_gamma   98.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CuBr
_chemical_formula_sum   'Hf2 Cu1 Br1'
_cell_volume   74.44
_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  0.34  0.14  0.55  1.0
  Hf  Hf3  1  0.34  0.86  0.55  1.0
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.23  0.0  0.0  1.0

data_Hf2CuBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   98.16
_cell_angle_beta   96.61
_cell_angle_gamma   96.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CuBr
_chemical_formula_sum   'Hf2 Cu1 Br1'
_cell_volume   74.44
_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  0.55  0.34  0.14  1.0
  Hf  Hf1  1  0.55  0.34  0.86  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.23  0.0  1.0

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