data_SiNi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.96
_cell_length_b   5.96
_cell_length_c   3.28
_cell_angle_alpha   92.57
_cell_angle_beta   92.57
_cell_angle_gamma   32.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiNi2Br
_chemical_formula_sum   'Si1 Ni2 Br1'
_cell_volume   62.03
_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  0.04  0.0  0.03  1.0
  Ni  Ni1  1  0.99  0.0  0.38  1.0
  Ni  Ni2  1  0.85  0.0  0.11  1.0
  Br  Br0  1  0.07  0.0  0.39  1.0

data_SiNi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   3.3
_cell_length_c   5.96
_cell_angle_alpha   106.08
_cell_angle_beta   92.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiNi2Br
_chemical_formula_sum   'Si1 Ni2 Br1'
_cell_volume   62.03
_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  Si0  1  0.97  0.0  0.96  1.0
  Ni  Ni1  1  0.62  0.0  0.01  1.0
  Ni  Ni2  1  0.89  0.0  0.15  1.0
  Br  Br3  1  0.61  0.0  0.93  1.0

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