data_Ca2MoOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.87
_cell_length_b   2.87
_cell_length_c   9.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MoOs
_chemical_formula_sum   'Ca2 Mo1 Os1'
_cell_volume   79.23
_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  0.78  0.0  0.29  1.0
  Ca  Ca1  1  0.78  0.0  0.61  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.0  0.0  0.95  1.0

data_Ca2MoOs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   2.87
_cell_length_c   9.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   102.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MoOs
_chemical_formula_sum   'Ca2 Mo1 Os1'
_cell_volume   79.23
_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  0.78  0.0  0.29  1.0
  Ca  Ca1  1  0.78  0.0  0.61  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Os  Os3  1  0.0  0.0  0.95  1.0

Ca Ca Mo Os
Ca2MoOs crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a distorted single-bond geometry to one Ca(2) and one Mo(1) atom. The Ca(1)-Ca(2) bond length is 3.13 Å. The Ca(1)-Mo(1) bond length is 2.95 Å. In the second Ca site, Ca(2) is bonded in a 6-coordinate geometry to one Ca(1), four equivalent Ca(2), and one Os(1) atom. All Ca(2)-Ca(2) bond lengths are 2.87 Å. The Ca(2)-Os(1) bond length is 3.44 Å. Mo(1) is bonded in a single-bond geometry to one Ca(1) and one Os(1) atom. The Mo(1)-Os(1) bond length is 0.50 Å. Os(1) is bonded in a single-bond geometry to one Ca(2) and one Mo(1) atom.