data_CdNiOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   2.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdNiOs2
_chemical_formula_sum   'Cd1 Ni1 Os2'
_cell_volume   59.97
_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  0.62  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.31  0.12  0.35  1.0
  Os  Os3  1  0.31  0.88  0.35  1.0

data_CdNiOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.7
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   116.67
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdNiOs2
_chemical_formula_sum   'Cd1 Ni1 Os2'
_cell_volume   59.97
_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  0.62  0.0  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.35  0.31  0.12  1.0
  Os  Os3  1  0.35  0.31  0.88  1.0

Cd Ni Os Os
Cd Ni Os Os 0 3 o - o 0 1 + o o 1 2 o o o 2 3 o - o 