data_CaNiOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   4.27
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   101.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNiOs2
_chemical_formula_sum   'Ca1 Ni1 Os2'
_cell_volume   65.94
_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
  Ca  Ca0  1  0.76  0.0  0.98  1.0
  Ni  Ni1  1  0.35  0.13  0.29  1.0
  Os  Os2  1  0.43  0.0  0.15  1.0
  Os  Os3  1  0.9  0.13  0.93  1.0

data_CaNiOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   4.27
_cell_length_c   5.69
_cell_angle_alpha   90.0
_cell_angle_beta   101.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNiOs2
_chemical_formula_sum   'Ca1 Ni1 Os2'
_cell_volume   65.94
_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
  Ca  Ca0  1  0.76  0.0  0.98  1.0
  Ni  Ni1  1  0.35  0.13  0.29  1.0
  Os  Os2  1  0.43  0.0  0.15  1.0
  Os  Os3  1  0.9  0.13  0.93  1.0

Ca Ni Os Os