data_CaCu2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   2.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu2Mo
_chemical_formula_sum   'Ca1 Cu2 Mo1'
_cell_volume   64.74
_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  0.0  0.0  1.0
  Cu  Cu1  1  0.63  0.79  0.38  1.0
  Cu  Cu2  1  0.63  0.21  0.38  1.0
  Mo  Mo3  1  0.27  0.0  0.0  1.0

data_CaCu2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   4.84
_cell_length_c   4.84
_cell_angle_alpha   95.17
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCu2Mo
_chemical_formula_sum   'Ca1 Cu2 Mo1'
_cell_volume   64.74
_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  0.0  0.0  1.0
  Cu  Cu1  1  0.38  0.63  0.21  1.0
  Cu  Cu2  1  0.38  0.63  0.79  1.0
  Mo  Mo3  1  0.0  0.27  0.0  1.0

Ca Cu Cu Mo
Ca Cu Cu Mo 0 3 o o o 0 1 - - o 0 1 - - - 0 2 - o o 1 3 o + o 1 2 o + o 2 3 o o o 2 3 o o + 
CaMoCu2 crystallizes in the triclinic P1 space group. Ca(1) is bonded in a distorted single-bond geometry to one Mo(1), one Cu(1), and two equivalent Cu(2) atoms. The Ca(1)-Mo(1) bond length is 1.30 Å. The Ca(1)-Cu(1) bond length is 2.24 Å. There is one shorter (2.38 Å) and one longer (2.73 Å) Ca(1)-Cu(2) bond length. Mo(1) is bonded in a distorted single-bond geometry to one Ca(1) and two equivalent Cu(2) atoms. There is one shorter (2.24 Å) and one longer (2.60 Å) Mo(1)-Cu(2) bond length. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a 1-coordinate geometry to one Ca(1) and two equivalent Cu(2) atoms. There is one shorter (2.05 Å) and one longer (2.79 Å) Cu(1)-Cu(2) bond length. In the second Cu site, Cu(2) is bonded in a 8-coordinate geometry to two equivalent Ca(1), two equivalent Mo(1), two equivalent Cu(1), and two equivalent Cu(2) atoms. Both Cu(2)-Cu(2) bond lengths are 2.77 Å.