data_FeMoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   5.71
_cell_angle_alpha   149.89
_cell_angle_beta   149.89
_cell_angle_gamma   43.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeMoBr
_chemical_formula_sum   'Fe1 Mo1 Br1'
_cell_volume   46.65
_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  0.38  1.0
  Mo  Mo2  1  0.0  0.0  0.21  1.0
  Br  Br0  1  0.0  0.0  0.02  1.0

data_FeMoBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.19
_cell_length_b   4.19
_cell_length_c   5.71
_cell_angle_alpha   90.0
_cell_angle_beta   111.55
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeMoBr
_chemical_formula_sum   'Fe2 Mo2 Br2'
_cell_volume   93.29
_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  0.38  0.0  0.38  1.0
  Mo  Mo1  2  0.21  0.0  0.21  1.0
  Br  Br2  2  0.02  0.0  0.02  1.0

Fe Mo Br
Fe Mo Br 0 1 o o o 1 2 o o o 