data_Ni5Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.45
_cell_length_b   4.45
_cell_length_c   4.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni5Br
_chemical_formula_sum   'Ni5 Br1'
_cell_volume   72.05
_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
  Ni  Ni1  1  0.9  0.0  0.1  1.0
  Ni  Ni2  1  0.78  0.34  0.1  1.0
  Ni  Ni3  1  0.55  0.51  0.1  1.0
  Ni  Ni4  1  0.22  0.28  0.0  1.0
  Ni  Ni5  1  0.0  0.57  0.0  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Ni5Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.2
_cell_length_b   4.45
_cell_length_c   4.45
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni5Br
_chemical_formula_sum   'Ni5 Br1'
_cell_volume   72.05
_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
  Ni  Ni0  1  0.0  -0.0  0.57  1.0
  Ni  Ni1  1  0.0  0.22  0.28  1.0
  Ni  Ni2  1  0.1  0.55  0.51  1.0
  Ni  Ni3  1  0.1  0.78  0.34  1.0
  Ni  Ni4  1  0.1  0.9  0.0  1.0
  Br  Br5  1  0.0  0.0  0.0  1.0

Ni Ni Ni Ni Ni Br
Ni Ni Ni Ni Ni Br 0 5 + o o 0 3 + o o 1 4 + o o 1 2 o o o 2 3 o o o 3 5 o o o 