data_In2NiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   5.01
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In2NiBr
_chemical_formula_sum   'In2 Ni1 Br1'
_cell_volume   93.72
_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
  In  In1  1  0.68  0.51  0.0  1.0
  In  In2  1  0.0  0.51  0.78  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.68  0.0  0.78  1.0

data_In2NiBr
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.36
_cell_length_b   5.01
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   In2NiBr
_chemical_formula_sum   'In2 Ni1 Br1'
_cell_volume   93.72
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  In  In0  1  0.0  0.5  0.78  1.0
  In  In1  1  0.68  0.5  -0.0  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.68  0.0  0.78  1.0

In In Ni Br
In In Ni Br 0 1 + o - 2 3 - o - 