data_Cd2NiOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   2.78
_cell_length_c   9.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cd2NiOs
_chemical_formula_sum   'Cd2 Ni1 Os1'
_cell_volume   64.75
_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  0.49  0.0  0.07  1.0
  Cd  Cd1  1  0.49  0.0  0.18  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.0  0.0  0.62  1.0

data_Cd2NiOs
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.78
_cell_length_b   9.25
_cell_length_c   2.78
_cell_angle_alpha   90.0
_cell_angle_beta   115.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   Cd2NiOs
_chemical_formula_sum   'Cd2 Ni1 Os1'
_cell_volume   64.75
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.5  0.82  0.0  1.0
  Cd  Cd1  1  0.5  0.93  0.0  1.0
  Ni  Ni2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.0  0.38  0.0  1.0

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