data_CaSiMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42
_cell_length_b   3.42
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSiMo
_chemical_formula_sum   'Ca1 Si1 Mo1'
_cell_volume   62.33
_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  1.0  0.97  0.08  1.0
  Si  Si2  1  0.0  0.0  0.83  1.0
  Mo  Mo1  1  0.71  0.99  0.4  1.0

data_CaSiMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   3.42
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaSiMo
_chemical_formula_sum   'Ca1 Si1 Mo1'
_cell_volume   62.33
_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  1.0  0.97  0.08  1.0
  Si  Si1  1  0.0  0.0  0.83  1.0
  Mo  Mo2  1  0.71  0.99  0.4  1.0

Ca Si Mo
Ca Si Mo 0 1 + + - 0 2 o o o 
CaMoSi crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaMoSi cluster. Ca(1) is bonded in a distorted bent 150 degrees geometry to one Mo(1) and one Si(1) atom. The Ca(1)-Mo(1) bond length is 2.19 Å. The Ca(1)-Si(1) bond length is 1.53 Å. Mo(1) is bonded in a distorted single-bond geometry to one Ca(1) atom. Si(1) is bonded in a single-bond geometry to one Ca(1) atom.