data_FeSiBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   6.98
_cell_angle_alpha   103.94
_cell_angle_beta   103.94
_cell_angle_gamma   46.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSiBr2
_chemical_formula_sum   'Fe1 Si1 Br2'
_cell_volume   93.17
_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
  Fe  Fe2  1  0.72  0.0  0.54  1.0
  Si  Si3  1  0.06  0.0  0.52  1.0
  Br  Br0  1  0.7  0.0  0.6  1.0
  Br  Br1  1  0.77  0.0  0.44  1.0

data_FeSiBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   4.36
_cell_length_c   6.98
_cell_angle_alpha   103.94
_cell_angle_beta   90.0
_cell_angle_gamma   113.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSiBr2
_chemical_formula_sum   'Fe1 Si1 Br2'
_cell_volume   93.17
_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
  Fe  Fe0  1  0.0  0.28  0.46  1.0
  Si  Si1  1  0.0  0.94  0.48  1.0
  Br  Br2  1  0.0  0.23  0.56  1.0
  Br  Br3  1  0.0  0.3  0.4  1.0

Fe Si Br Br
Fe Si Br Br 0 2 o o o 0 3 o o o 1 3 - o o 