data_CdNiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   6.03
_cell_angle_alpha   148.66
_cell_angle_beta   148.66
_cell_angle_gamma   44.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdNiBr
_chemical_formula_sum   'Cd1 Ni1 Br1'
_cell_volume   59.11
_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  0.0  0.77  1.0
  Ni  Ni2  1  0.0  0.0  0.68  1.0
  Br  Br0  1  0.0  0.0  0.84  1.0

data_CdNiBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   6.03
_cell_angle_alpha   90.0
_cell_angle_beta   112.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CdNiBr
_chemical_formula_sum   'Cd2 Ni2 Br2'
_cell_volume   118.22
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.27  0.5  0.77  1.0
  Ni  Ni1  2  0.18  0.5  0.68  1.0
  Br  Br2  2  0.34  0.5  0.84  1.0

Cd Ni Br
Cd Ni Br 0 2 o o o 0 1 o o o 