data_HfMoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.34
_cell_length_b   3.34
_cell_length_c   6.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMoBr
_chemical_formula_sum   'Hf1 Mo1 Br1'
_cell_volume   63.96
_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  0.67  0.96  0.29  1.0
  Mo  Mo2  1  0.0  0.93  0.19  1.0
  Br  Br0  1  0.0  0.0  0.15  1.0

data_HfMoBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.34
_cell_length_b   3.34
_cell_length_c   6.63
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMoBr
_chemical_formula_sum   'Hf1 Mo1 Br1'
_cell_volume   63.96
_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  0.67  0.96  0.29  1.0
  Mo  Mo1  1  0.0  0.93  0.19  1.0
  Br  Br2  1  0.0  0.0  0.15  1.0

Hf Mo Br
Hf Mo Br 0 1 + o o 0 2 + + o 1 2 o + o 