data_Ca2YMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.74
_cell_length_b   3.74
_cell_length_c   8.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2YMo
_chemical_formula_sum   'Ca2 Y1 Mo1'
_cell_volume   118.75
_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  0.87  0.87  0.52  1.0
  Ca  Ca1  1  0.87  0.87  0.99  1.0
  Y  Y3  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.0  0.25  1.0

data_Ca2YMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   8.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2YMo
_chemical_formula_sum   'Ca4 Y2 Mo2'
_cell_volume   237.5
_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
  Ca  Ca0  2  0.37  0.5  0.52  1.0
  Ca  Ca1  2  0.37  0.5  0.99  1.0
  Y  Y2  2  0.0  0.0  0.0  1.0
  Mo  Mo3  2  0.0  0.0  0.25  1.0

Ca Ca Y Mo
Ca2YMo crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ca2YMo clusters. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a single-bond geometry to one Mo(1) atom. The Ca(1)-Mo(1) bond length is 2.37 Å. In the second Ca site, Ca(2) is bonded in a single-bond geometry to one Y(1) atom. The Ca(2)-Y(1) bond length is 0.70 Å. Y(1) is bonded in a 2-coordinate geometry to one Ca(2) and one Mo(1) atom. The Y(1)-Mo(1) bond length is 2.17 Å. Mo(1) is bonded in a 2-coordinate geometry to one Ca(1) and one Y(1) atom.