data_CaCr4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCr4Mo
_chemical_formula_sum   'Ca1 Cr4 Mo1'
_cell_volume   86.95
_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
  Cr  Cr1  1  0.39  0.39  0.64  1.0
  Cr  Cr2  1  0.39  0.64  0.39  1.0
  Cr  Cr3  1  0.64  0.39  0.39  1.0
  Cr  Cr4  1  0.64  0.64  0.64  1.0
  Mo  Mo5  1  0.27  0.27  0.27  1.0

data_CaCr4Mo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   12.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaCr4Mo
_chemical_formula_sum   'Ca3 Cr12 Mo3'
_cell_volume   260.84
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Cr  Cr1  9  0.08  0.16  0.52  1.0
  Cr  Cr2  3  0.0  0.0  0.36  1.0
  Mo  Mo3  3  0.0  0.0  0.73  1.0

Ca Cr Cr Cr Cr Mo
CaMoCr4 crystallizes in the trigonal R3m space group. Ca(1) is bonded in a 9-coordinate geometry to three equivalent Mo(1), three equivalent Cr(1), and three equivalent Cr(2) atoms. All Ca(1)-Mo(1) bond lengths are 2.96 Å. All Ca(1)-Cr(1) bond lengths are 2.78 Å. All Ca(1)-Cr(2) bond lengths are 2.89 Å. Mo(1) is bonded in a 12-coordinate geometry to three equivalent Ca(1), three equivalent Cr(2), and six equivalent Cr(1) atoms. All Mo(1)-Cr(2) bond lengths are 2.89 Å. There are three shorter (2.55 Å) and three longer (2.70 Å) Mo(1)-Cr(1) bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 6-coordinate geometry to one Ca(1), two equivalent Mo(1), one Cr(2), and two equivalent Cr(1) atoms. The Cr(1)-Cr(2) bond length is 2.10 Å. Both Cr(1)-Cr(1) bond lengths are 1.21 Å. In the second Cr site, Cr(2) is bonded in a 9-coordinate geometry to three equivalent Ca(1), three equivalent Mo(1), and three equivalent Cr(1) atoms.