data_FeCo2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   136.49
_cell_angle_beta   136.49
_cell_angle_gamma   63.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCo2Br
_chemical_formula_sum   'Fe1 Co2 Br1'
_cell_volume   54.37
_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  Fe3  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.0  0.0  0.16  1.0
  Co  Co2  1  0.0  0.81  0.08  1.0
  Br  Br0  1  0.81  0.0  0.08  1.0

data_FeCo2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   3.62
_cell_length_c   4.88
_cell_angle_alpha   111.75
_cell_angle_beta   111.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeCo2Br
_chemical_formula_sum   'Fe1 Co2 Br1'
_cell_volume   54.37
_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  0.0  0.0  1.0
  Co  Co1  1  0.73  0.81  0.73  1.0
  Co  Co2  1  0.84  0.0  0.84  1.0
  Br  Br3  1  0.92  0.0  0.73  1.0

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