data_CdNi2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   3.15
_cell_angle_alpha   105.23
_cell_angle_beta   105.23
_cell_angle_gamma   108.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdNi2Br
_chemical_formula_sum   'Cd1 Ni2 Br1'
_cell_volume   68.03
_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  0.96  0.0  0.0  1.0
  Ni  Ni2  1  0.77  0.96  0.41  1.0
  Ni  Ni3  1  0.77  0.04  0.41  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_CdNi2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   5.04
_cell_length_c   5.04
_cell_angle_alpha   108.13
_cell_angle_beta   105.23
_cell_angle_gamma   105.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdNi2Br
_chemical_formula_sum   'Cd1 Ni2 Br1'
_cell_volume   68.03
_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  0.96  0.0  1.0
  Ni  Ni1  1  0.41  0.77  0.04  1.0
  Ni  Ni2  1  0.41  0.77  0.96  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Cd Ni Ni Br