data_Fe2MoBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   2.88
_cell_length_c   8.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2MoBr
_chemical_formula_sum   'Fe2 Mo1 Br1'
_cell_volume   63.1
_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  0.57  0.0  0.17  1.0
  Fe  Fe2  1  0.57  0.0  0.15  1.0
  Mo  Mo3  1  0.0  0.0  0.16  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Fe2MoBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   2.88
_cell_length_c   8.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   113.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2MoBr
_chemical_formula_sum   'Fe2 Mo1 Br1'
_cell_volume   63.1
_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  0.57  0.0  0.15  1.0
  Fe  Fe1  1  0.57  0.0  0.17  1.0
  Mo  Mo2  1  0.0  0.0  0.16  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Fe Fe Mo Br
Fe Fe Mo Br 0 1 o o o 0 2 + o o 1 2 + o o 2 3 o o o 