data_CdFe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38
_cell_length_b   5.38
_cell_length_c   5.38
_cell_angle_alpha   137.36
_cell_angle_beta   137.36
_cell_angle_gamma   61.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdFe2Br
_chemical_formula_sum   'Cd1 Fe2 Br1'
_cell_volume   70.56
_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
  Cd  Cd1  1  0.0  0.96  0.31  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.96  0.0  0.31  1.0
  Br  Br0  1  0.0  0.0  0.61  1.0

data_CdFe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   5.38
_cell_angle_alpha   111.32
_cell_angle_beta   111.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdFe2Br
_chemical_formula_sum   'Cd1 Fe2 Br1'
_cell_volume   70.56
_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
  Cd  Cd0  1  0.65  0.96  0.65  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.69  0.0  0.65  1.0
  Br  Br3  1  0.39  0.0  0.39  1.0

Cd Fe Fe Br
Cd Fe Fe Br 0 2 - + o 0 1 o + o 0 3 o + o 1 2 - o o 1 3 o o - 2 3 + o o 