data_Hf2ZnBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.46
_cell_angle_alpha   98.55
_cell_angle_beta   98.55
_cell_angle_gamma   37.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ZnBr
_chemical_formula_sum   'Hf2 Zn1 Br1'
_cell_volume   81.83
_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  0.92  0.0  0.25  1.0
  Hf  Hf2  1  0.74  0.0  0.14  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.33  0.0  0.7  1.0

data_Hf2ZnBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   5.02
_cell_length_c   5.46
_cell_angle_alpha   98.55
_cell_angle_beta   90.0
_cell_angle_gamma   108.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2ZnBr
_chemical_formula_sum   'Hf2 Zn1 Br1'
_cell_volume   81.83
_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  0.08  0.75  1.0
  Hf  Hf1  1  0.0  0.26  0.86  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.67  0.3  1.0

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