data_CdFe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   6.72
_cell_angle_alpha   99.15
_cell_angle_beta   99.15
_cell_angle_gamma   44.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdFe2Br
_chemical_formula_sum   'Cd1 Fe2 Br1'
_cell_volume   80.1
_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
  Cd  Cd1  1  0.09  0.0  0.49  1.0
  Fe  Fe2  1  0.01  0.0  0.41  1.0
  Fe  Fe3  1  0.42  0.0  0.31  1.0
  Br  Br0  1  0.22  0.0  0.72  1.0

data_CdFe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   4.14
_cell_length_c   6.72
_cell_angle_alpha   99.15
_cell_angle_beta   90.0
_cell_angle_gamma   112.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdFe2Br
_chemical_formula_sum   'Cd1 Fe2 Br1'
_cell_volume   80.1
_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
  Cd  Cd0  1  0.0  0.91  0.51  1.0
  Fe  Fe1  1  0.0  0.58  0.69  1.0
  Fe  Fe2  1  0.0  0.99  0.59  1.0
  Br  Br3  1  0.0  0.78  0.28  1.0

Cd Fe Fe Br