data_SiNi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   3.1
_cell_angle_alpha   104.36
_cell_angle_beta   104.36
_cell_angle_gamma   105.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiNi2Br
_chemical_formula_sum   'Si1 Ni2 Br1'
_cell_volume   59.27
_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  0.77  0.14  0.42  1.0
  Ni  Ni2  1  0.77  0.86  0.42  1.0
  Br  Br0  1  0.82  0.0  0.0  1.0

data_SiNi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.66
_cell_length_c   4.66
_cell_angle_alpha   105.61
_cell_angle_beta   104.36
_cell_angle_gamma   104.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiNi2Br
_chemical_formula_sum   'Si1 Ni2 Br1'
_cell_volume   59.27
_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  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.42  0.77  0.14  1.0
  Ni  Ni2  1  0.42  0.77  0.86  1.0
  Br  Br3  1  0.0  0.82  0.0  1.0

Si Ni Ni Br