data_BaCaOs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   9.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaOs2
_chemical_formula_sum   'Ba1 Ca1 Os2'
_cell_volume   84.4
_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
  Ba  Ba0  1  0.0  0.0  0.98  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.7  0.0  0.34  1.0
  Os  Os3  1  0.7  0.0  0.62  1.0

data_BaCaOs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.02
_cell_length_b   3.02
_cell_length_c   9.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   111.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaCaOs2
_chemical_formula_sum   'Ba1 Ca1 Os2'
_cell_volume   84.4
_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
  Ba  Ba0  1  0.0  0.0  0.98  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Os  Os2  1  0.7  0.0  0.34  1.0
  Os  Os3  1  0.7  0.0  0.62  1.0

Ba Ca Os Os
Ba Ca Os Os 0 1 o o + 1 2 - o o 2 2 + + o 2 2 o + o 2 2 + o o 2 3 o o o 3 3 + + o 3 3 o + o 3 3 + o o 
BaCaOs2 crystallizes in the triclinic P1 space group. Ba(1) is bonded in a single-bond geometry to one Ca(1) and two equivalent Os(2) atoms. The Ba(1)-Ca(1) bond length is 0.20 Å. There is one shorter (3.68 Å) and one longer (4.14 Å) Ba(1)-Os(2) bond length. Ca(1) is bonded in a single-bond geometry to one Ba(1) and one Os(1) atom. The Ca(1)-Os(1) bond length is 3.48 Å. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded in a 6-coordinate geometry to one Ca(1), one Os(2), and four equivalent Os(1) atoms. The Os(1)-Os(2) bond length is 2.83 Å. All Os(1)-Os(1) bond lengths are 3.02 Å. In the second Os site, Os(2) is bonded in a 9-coordinate geometry to two equivalent Ba(1), one Os(1), and six equivalent Os(2) atoms. There are four shorter (3.02 Å) and two longer (3.39 Å) Os(2)-Os(2) bond lengths.