data_Si2NiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.77
_cell_length_b   4.41
_cell_length_c   4.22
_cell_angle_alpha   90.0
_cell_angle_beta   107.9
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2NiBr
_chemical_formula_sum   'Si2 Ni1 Br1'
_cell_volume   66.71
_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  Si2  1  0.62  0.2  0.28  1.0
  Si  Si3  1  0.86  0.2  0.73  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.24  0.0  0.01  1.0

data_Si2NiBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   4.22
_cell_length_c   4.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   107.9
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si2NiBr
_chemical_formula_sum   'Si2 Ni1 Br1'
_cell_volume   66.71
_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  0.14  0.27  0.8  1.0
  Si  Si1  1  0.38  0.72  0.8  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.76  0.99  0.0  1.0

Si Si Ni Br