data_NiB2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   3.36
_cell_length_c   5.64
_cell_angle_alpha   104.81
_cell_angle_beta   104.81
_cell_angle_gamma   59.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiB2Br
_chemical_formula_sum   'Ni1 B2 Br1'
_cell_volume   52.15
_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  Ni3  1  0.31  0.0  0.05  1.0
  B  B0  1  0.06  0.0  0.09  1.0
  B  B1  1  0.04  0.0  0.41  1.0
  Br  Br2  1  0.87  0.0  0.53  1.0

data_NiB2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   3.36
_cell_length_c   5.64
_cell_angle_alpha   104.81
_cell_angle_beta   90.0
_cell_angle_gamma   119.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiB2Br
_chemical_formula_sum   'Ni1 B2 Br1'
_cell_volume   52.15
_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  0.69  0.95  1.0
  B  B1  1  0.0  0.94  0.91  1.0
  B  B2  1  0.0  0.96  0.59  1.0
  Br  Br3  1  0.0  0.13  0.47  1.0

Ni B B Br
Ni B B Br 0 1 o o o 2 3 - o o 