data_Ca2LaMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2LaMo
_chemical_formula_sum   'Ca2 La1 Mo1'
_cell_volume   118.02
_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  0.0  0.33  0.72  1.0
  Ca  Ca1  1  0.33  0.0  0.72  1.0
  La  La2  1  0.33  0.33  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

data_Ca2LaMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.59
_cell_length_b   6.59
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2LaMo
_chemical_formula_sum   'Ca4 La2 Mo2'
_cell_volume   236.05
_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  4  0.17  0.17  0.72  1.0
  La  La1  2  0.33  0.0  0.0  1.0
  Mo  Mo2  2  0.0  0.0  0.0  1.0

Ca Ca La Mo
Ca Ca La Mo 0 3 o o + 0 1 o o o 0 2 o o + 1 3 o o + 1 2 o o + 2 3 o o o 
Ca2LaMo is alpha Po structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two Ca2LaMo clusters. Ca(1) is bonded in a 1-coordinate geometry to one La(1) and one Mo(1) atom. The Ca(1)-La(1) bond length is 2.18 Å. The Ca(1)-Mo(1) bond length is 2.18 Å. La(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one Mo(1) atom. The La(1)-Mo(1) bond length is 2.18 Å. Mo(1) is bonded in a 3-coordinate geometry to two equivalent Ca(1) and one La(1) atom.