data_HfMn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   4.87
_cell_angle_alpha   106.24
_cell_angle_beta   106.24
_cell_angle_gamma   35.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMn2Br
_chemical_formula_sum   'Hf1 Mn2 Br1'
_cell_volume   70.11
_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  0.15  0.0  0.33  1.0
  Mn  Mn2  1  0.89  0.0  0.21  1.0
  Mn  Mn3  1  0.41  0.0  0.45  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_HfMn2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   4.87
_cell_length_c   5.11
_cell_angle_alpha   106.24
_cell_angle_beta   107.64
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMn2Br
_chemical_formula_sum   'Hf1 Mn2 Br1'
_cell_volume   70.11
_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  0.33  0.15  1.0
  Mn  Mn1  1  0.0  0.21  0.89  1.0
  Mn  Mn2  1  0.0  0.45  0.41  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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