data_Ca2NbOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.89
_cell_length_b   5.1
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   97.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NbOs
_chemical_formula_sum   'Ca2 Nb1 Os1'
_cell_volume   82.53
_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  0.8  0.55  0.15  1.0
  Ca  Ca1  1  0.34  0.55  0.45  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.63  0.0  0.8  1.0

data_Ca2NbOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   5.1
_cell_length_c   5.65
_cell_angle_alpha   90.0
_cell_angle_beta   97.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2NbOs
_chemical_formula_sum   'Ca2 Nb1 Os1'
_cell_volume   82.53
_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  0.34  0.55  0.45  1.0
  Ca  Ca1  1  0.8  0.55  0.15  1.0
  Nb  Nb2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.63  0.0  0.8  1.0

Ca Ca Nb Os
Ca2NbOs crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 4-coordinate geometry to two equivalent Ca(2) and two equivalent Nb(1) atoms. There is one shorter (2.15 Å) and one longer (2.27 Å) Ca(1)-Ca(2) bond length. There is one shorter (2.54 Å) and one longer (3.02 Å) Ca(1)-Nb(1) bond length. In the second Ca site, Ca(2) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Os(1) atoms. There is one shorter (3.07 Å) and one longer (3.48 Å) Ca(2)-Os(1) bond length. Nb(1) is bonded in a distorted single-bond geometry to two equivalent Ca(1) and one Os(1) atom. The Nb(1)-Os(1) bond length is 1.45 Å. Os(1) is bonded in a distorted single-bond geometry to two equivalent Ca(2) and one Nb(1) atom.