data_[Si4Ni2Br2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Si  1.9000  1.1000  0.5400
  Ni  1.9100  1.3500  0.7400
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [2.9979]
_cell_length_b [5.0065]
_cell_length_c [9.3669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Si2NiBr]
_chemical_formula_sum '[Si4 Ni2 Br2]'
_cell_volume [140.5867]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.9573  1
  Si  Si1  2  0.0000  0.5000  0.7092  1
  Ni  Ni2  2  0.0000  0.5000  0.2782  1
  Br  Br3  2  0.0000  0.0000  0.5552  1
]