data_FeAsBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57
_cell_length_b   6.38
_cell_length_c   3.13
_cell_angle_alpha   79.53
_cell_angle_beta   72.56
_cell_angle_gamma   27.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeAsBr
_chemical_formula_sum   'Fe1 As1 Br1'
_cell_volume   57.56
_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  0.9  0.48  0.21  1.0
  As  As0  1  0.9  0.48  0.6  1.0
  Br  Br1  1  0.9  0.48  0.54  1.0

data_FeAsBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.81
_cell_length_b   12.17
_cell_length_c   3.13
_cell_angle_alpha   90.0
_cell_angle_beta   127.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeAsBr
_chemical_formula_sum   'Fe2 As2 Br2'
_cell_volume   115.12
_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  0.4  0.5  0.11  1.0
  As  As1  2  0.4  0.5  0.5  1.0
  Br  Br2  2  0.4  0.5  0.44  1.0

Fe As Br