data_HfMn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.56
_cell_length_b   7.56
_cell_length_c   7.56
_cell_angle_alpha   27.22
_cell_angle_beta   27.22
_cell_angle_gamma   27.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMn2Br
_chemical_formula_sum   'Hf1 Mn2 Br1'
_cell_volume   79.8
_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  0.0  0.0  0.89  1.0
  Mn  Mn2  1  0.0  0.0  0.63  1.0
  Mn  Mn3  1  0.0  0.0  0.46  1.0
  Br  Br0  1  0.0  0.0  0.59  1.0

data_HfMn2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.16
_cell_length_b   3.56
_cell_length_c   7.56
_cell_angle_alpha   90.0
_cell_angle_beta   105.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfMn2Br
_chemical_formula_sum   'Hf2 Mn4 Br2'
_cell_volume   159.6
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.11  1.0
  Mn  Mn1  2  0.0  0.0  0.37  1.0
  Mn  Mn2  2  0.0  0.0  0.54  1.0
  Br  Br3  2  0.0  0.0  0.41  1.0

Hf Mn Mn Br
Hf Mn Mn Br 0 3 o o o 0 1 o o o 1 3 o o o 2 3 o o o 