data_CaMg2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.93
_cell_length_b   4.97
_cell_length_c   6.08
_cell_angle_alpha   90.0
_cell_angle_beta   100.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Mo
_chemical_formula_sum   'Ca1 Mg2 Mo1'
_cell_volume   87.28
_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  0.93  0.0  0.39  1.0
  Mg  Mg1  1  0.76  0.48  0.15  1.0
  Mg  Mg2  1  0.9  0.0  0.59  1.0
  Mo  Mo3  1  0.1  0.48  0.85  1.0

data_CaMg2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.97
_cell_length_c   6.08
_cell_angle_alpha   90.0
_cell_angle_beta   100.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Mo
_chemical_formula_sum   'Ca1 Mg2 Mo1'
_cell_volume   87.28
_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  0.93  0.0  0.39  1.0
  Mg  Mg1  1  0.76  0.48  0.15  1.0
  Mg  Mg2  1  0.9  0.0  0.59  1.0
  Mo  Mo3  1  0.1  0.48  0.85  1.0

Ca Mg Mg Mo
CaMg2Mo crystallizes in the triclinic P1 space group. Ca(1) is bonded in a single-bond geometry to one Mg(2) and two equivalent Mg(1) atoms. The Ca(1)-Mg(2) bond length is 1.23 Å. There is one shorter (2.82 Å) and one longer (2.95 Å) Ca(1)-Mg(1) bond length. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 4-coordinate geometry to two equivalent Ca(1) and two equivalent Mo(1) atoms. There is one shorter (2.18 Å) and one longer (2.38 Å) Mg(1)-Mo(1) bond length. In the second Mg site, Mg(2) is bonded in a distorted single-bond geometry to one Ca(1) and two equivalent Mo(1) atoms. There is one shorter (2.91 Å) and one longer (3.03 Å) Mg(2)-Mo(1) bond length. Mo(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1) and two equivalent Mg(2) atoms.