data_Hf2MoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   8.54
_cell_angle_alpha   114.75
_cell_angle_beta   114.75
_cell_angle_gamma   44.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2MoBr
_chemical_formula_sum   'Hf2 Mo1 Br1'
_cell_volume   98.18
_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  0.76  0.0  0.43  1.0
  Hf  Hf2  1  0.28  0.0  0.19  1.0
  Mo  Mo3  1  0.07  0.0  0.81  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Hf2MoBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.26
_cell_length_b   4.28
_cell_length_c   7.79
_cell_angle_alpha   84.82
_cell_angle_beta   77.91
_cell_angle_gamma   67.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2MoBr
_chemical_formula_sum   'Hf2 Mo1 Br1'
_cell_volume   98.18
_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  0.1  0.19  1.0
  Hf  Hf1  1  0.0  0.33  0.43  1.0
  Mo  Mo2  1  0.0  0.26  0.81  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Hf Hf Mo Br