data_FeSeBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   122.64
_cell_angle_beta   122.64
_cell_angle_gamma   85.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSeBr2
_chemical_formula_sum   'Fe1 Se1 Br2'
_cell_volume   87.88
_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  0.0  0.0  0.0  1.0
  Se  Se3  1  0.0  0.0  0.72  1.0
  Br  Br0  1  0.0  0.43  0.86  1.0
  Br  Br1  1  0.43  0.0  0.86  1.0

data_FeSeBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.87
_cell_length_b   6.87
_cell_length_c   5.06
_cell_angle_alpha   90.0
_cell_angle_beta   132.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeSeBr2
_chemical_formula_sum   'Fe2 Se2 Br4'
_cell_volume   175.76
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Se  Se1  2  0.28  0.0  0.28  1.0
  Br  Br2  4  0.36  0.22  0.57  1.0

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