data_Fe2SeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   6.49
_cell_angle_alpha   115.1
_cell_angle_beta   115.1
_cell_angle_gamma   46.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2SeBr
_chemical_formula_sum   'Fe2 Se1 Br1'
_cell_volume   77.83
_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  0.3  0.0  0.87  1.0
  Fe  Fe2  1  0.65  0.0  0.89  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.47  0.0  0.88  1.0

data_Fe2SeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   4.32
_cell_length_c   6.08
_cell_angle_alpha   75.06
_cell_angle_beta   73.75
_cell_angle_gamma   66.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2SeBr
_chemical_formula_sum   'Fe2 Se1 Br1'
_cell_volume   77.83
_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  0.43  0.87  1.0
  Fe  Fe1  1  0.0  0.76  0.89  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.6  0.88  1.0

Fe Fe Se Br