data_FeSi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   151.08
_cell_angle_beta   125.31
_cell_angle_gamma   63.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSi2Br
_chemical_formula_sum   'Fe1 Si2 Br1'
_cell_volume   68.94
_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  Fe1  1  0.0  0.0  0.21  1.0
  Si  Si2  1  0.4  0.0  0.32  1.0
  Si  Si3  1  0.0  0.0  0.52  1.0
  Br  Br0  1  0.4  0.0  0.28  1.0

data_FeSi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.8
_cell_length_b   5.15
_cell_length_c   5.61
_cell_angle_alpha   117.35
_cell_angle_beta   104.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSi2Br
_chemical_formula_sum   'Fe1 Si2 Br1'
_cell_volume   68.94
_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  0.21  0.21  1.0
  Si  Si1  1  0.0  0.32  0.92  1.0
  Si  Si2  1  0.0  0.52  0.52  1.0
  Br  Br3  1  0.0  0.28  0.88  1.0

Fe Si Si Br