data_CrNiOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   4.49
_cell_angle_alpha   130.12
_cell_angle_beta   130.12
_cell_angle_gamma   73.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNiOs2
_chemical_formula_sum   'Cr1 Ni1 Os2'
_cell_volume   51.63
_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
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.0  0.6  1.0
  Os  Os2  1  0.0  0.89  0.8  1.0
  Os  Os3  1  0.89  0.0  0.8  1.0

data_CrNiOs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.35
_cell_length_b   5.35
_cell_length_c   4.49
_cell_angle_alpha   90.0
_cell_angle_beta   126.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrNiOs2
_chemical_formula_sum   'Cr2 Ni2 Os4'
_cell_volume   103.25
_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
  Cr  Cr0  2  0.0  0.0  0.0  1.0
  Ni  Ni1  2  0.0  0.0  0.6  1.0
  Os  Os2  4  0.05  0.05  0.91  1.0

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