data_SiNi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07
_cell_length_b   2.99
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   93.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiNi2Br
_chemical_formula_sum   'Si1 Ni2 Br1'
_cell_volume   58.87
_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
  Si  Si3  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.14  0.49  0.24  1.0
  Ni  Ni2  1  0.5  0.49  0.18  1.0
  Br  Br0  1  0.32  0.0  0.21  1.0

data_SiNi2Br
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.07
_cell_length_b   2.99
_cell_length_c   6.44
_cell_angle_alpha   90.0
_cell_angle_beta   93.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   SiNi2Br
_chemical_formula_sum   'Si1 Ni2 Br1'
_cell_volume   58.87
_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
  Si  Si0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.14  0.5  0.24  1.0
  Ni  Ni2  1  0.5  0.5  0.18  1.0
  Br  Br3  1  0.32  0.0  0.21  1.0

Si Ni Ni Br
Si Ni Ni Br 0 3 o o o 1 2 o o o 1 3 o + o 1 3 o o o 2 3 o + o 2 3 o o o 