data_SrCa2Os
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58
_cell_length_b   3.58
_cell_length_c   9.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrCa2Os
_chemical_formula_sum   'Sr1 Ca2 Os1'
_cell_volume   127.11
_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
  Sr  Sr3  1  0.0  0.0  0.0  1.0
  Ca  Ca0  1  0.79  0.79  0.34  1.0
  Ca  Ca1  1  0.79  0.79  0.59  1.0
  Os  Os2  1  0.0  0.0  0.97  1.0

data_SrCa2Os
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   9.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrCa2Os
_chemical_formula_sum   'Sr2 Ca4 Os2'
_cell_volume   254.23
_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
  Sr  Sr0  2  0.0  0.0  0.0  1.0
  Ca  Ca1  2  0.29  0.5  0.34  1.0
  Ca  Ca2  2  0.29  0.5  0.59  1.0
  Os  Os3  2  0.0  0.0  0.97  1.0

Sr Ca Ca Os
SrCa2Os crystallizes in the monoclinic Cm space group. Sr(1) is bonded in a single-bond geometry to one Ca(1) and one Os(1) atom. The Sr(1)-Ca(1) bond length is 3.56 Å. The Sr(1)-Os(1) bond length is 0.33 Å. There are four inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one Sr(1), one Ca(2), and four equivalent Ca(1) atoms to form distorted CaSrCa5 octahedra that share corners with four equivalent Ca(1)SrCa5 octahedra, edges with four equivalent Ca(2)Ca5Os octahedra, and edges with four equivalent Ca(1)SrCa5 octahedra. The corner-sharing octahedra are not tilted. The Ca(1)-Ca(2) bond length is 2.48 Å. All Ca(1)-Ca(1) bond lengths are 3.58 Å. In the second Ca site, Ca(2) is bonded to one Ca(1), four equivalent Ca(2), and one Os(1) atom to form distorted CaCa5Os octahedra that share corners with four equivalent Ca(2)Ca5Os octahedra, edges with four equivalent Ca(2)Ca5Os octahedra, and edges with four equivalent Ca(1)SrCa5 octahedra. The corner-sharing octahedra are not tilted. All Ca(2)-Ca(2) bond lengths are 3.58 Å. The Ca(2)-Os(1) bond length is 3.88 Å. In the third Ca site, Ca(1) is bonded to one Sr(1), one Ca(2), and four equivalent Ca(1) atoms to form distorted CaSrCa5 octahedra that share corners with four equivalent Ca(1)SrCa5 octahedra, edges with four equivalent Ca(2)Ca5Os octahedra, and edges with four equivalent Ca(1)SrCa5 octahedra. The corner-sharing octahedra are not tilted. The Ca(1)-Sr(1) bond length is 3.56 Å. The Ca(1)-Ca(2) bond length is 2.48 Å. In the fourth Ca site, Ca(2) is bonded to one Ca(1), four equivalent Ca(2), and one Os(1) atom to form distorted CaCa5Os octahedra that share corners with four equivalent Ca(2)Ca5Os octahedra, edges with four equivalent Ca(2)Ca5Os octahedra, and edges with four equivalent Ca(1)SrCa5 octahedra. The corner-sharing octahedra are not tilted. The Ca(2)-Os(1) bond length is 3.88 Å. Os(1) is bonded in a single-bond geometry to one Sr(1) and one Ca(2) atom.