data_Hf2CrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   5.21
_cell_angle_alpha   140.4
_cell_angle_beta   120.46
_cell_angle_gamma   73.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CrBr
_chemical_formula_sum   'Hf2 Cr1 Br1'
_cell_volume   76.15
_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  0.59  0.19  1.0
  Hf  Hf3  1  0.77  0.0  0.98  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.17  1.0

data_Hf2CrBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.53
_cell_length_b   5.18
_cell_length_c   5.21
_cell_angle_alpha   119.77
_cell_angle_beta   109.8
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2CrBr
_chemical_formula_sum   'Hf2 Cr1 Br1'
_cell_volume   76.15
_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  0.79  0.02  0.79  1.0
  Hf  Hf1  1  0.81  0.4  0.4  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.83  0.83  0.83  1.0

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