data_Ca2CrMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   10.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CrMo
_chemical_formula_sum   'Ca2 Cr1 Mo1'
_cell_volume   79.89
_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  0.91  0.0  0.7  1.0
  Ca  Ca1  1  0.91  0.0  0.46  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.08  1.0

data_Ca2CrMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   2.81
_cell_length_c   10.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   94.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CrMo
_chemical_formula_sum   'Ca2 Cr1 Mo1'
_cell_volume   79.89
_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  0.91  0.0  0.46  1.0
  Ca  Ca1  1  0.91  0.0  0.7  1.0
  Cr  Cr2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.08  1.0

Ca Ca Cr Mo
Ca Ca Cr Mo 0 0 o + o 0 0 + o o 0 1 o o o 0 2 + o + 1 1 o + o 1 1 + o o 2 3 o o o 
Ca2MoCr crystallizes in the triclinic P1 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one Ca(2), four equivalent Ca(1), and one Cr(1) atom to form distorted CaCa5Cr octahedra that share corners with four equivalent Ca(1)Ca5Cr octahedra, edges with four equivalent Ca(1)Ca5Cr octahedra, and edges with four equivalent Ca(2)Ca5Mo octahedra. The corner-sharing octahedra are not tilted. The Ca(1)-Ca(2) bond length is 2.41 Å. All Ca(1)-Ca(1) bond lengths are 2.81 Å. The Ca(1)-Cr(1) bond length is 3.08 Å. In the second Ca site, Ca(2) is bonded to one Ca(1), four equivalent Ca(2), and one Mo(1) atom to form CaCa5Mo octahedra that share corners with four equivalent Ca(2)Ca5Mo octahedra, edges with four equivalent Ca(1)Ca5Cr octahedra, and edges with four equivalent Ca(2)Ca5Mo octahedra. The corner-sharing octahedra are not tilted. All Ca(2)-Ca(2) bond lengths are 2.81 Å. The Ca(2)-Mo(1) bond length is 3.88 Å. Mo(1) is bonded in a single-bond geometry to one Ca(2) and one Cr(1) atom. The Mo(1)-Cr(1) bond length is 0.80 Å. Cr(1) is bonded in a single-bond geometry to one Ca(1) and one Mo(1) atom.