data_CaNbCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   4.66
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbCr
_chemical_formula_sum   'Ca1 Nb1 Cr1'
_cell_volume   71.74
_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
  Nb  Nb2  1  0.65  0.65  0.65  1.0
  Cr  Cr1  1  0.3  0.3  0.3  1.0

data_CaNbCr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   11.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   CaNbCr
_chemical_formula_sum   'Ca3 Nb3 Cr3'
_cell_volume   215.22
_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
  Nb  Nb1  3  0.0  0.0  0.35  1.0
  Cr  Cr2  3  0.0  0.0  0.7  1.0

Ca Nb Cr
CaNbCr crystallizes in the trigonal R3m space group. Ca(1) is bonded to four equivalent Nb(1) and four equivalent Cr(1) atoms to form distorted CaNb4Cr4 hexagonal pyramids that share corners with six equivalent Cr(1)Ca4Nb3 hexagonal pyramids, edges with three equivalent Cr(1)Ca4Nb3 hexagonal pyramids, and edges with twelve equivalent Ca(1)Nb4Cr4 hexagonal pyramids. There are three shorter (2.70 Å) and one longer (4.01 Å) Ca(1)-Nb(1) bond length. There are three shorter (2.72 Å) and one longer (3.40 Å) Ca(1)-Cr(1) bond length. Nb(1) is bonded in a 7-coordinate geometry to four equivalent Ca(1) and three equivalent Cr(1) atoms. All Nb(1)-Cr(1) bond lengths are 2.70 Å. Cr(1) is bonded to four equivalent Ca(1) and three equivalent Nb(1) atoms to form CrCa4Nb3 hexagonal pyramids that share corners with six equivalent Ca(1)Nb4Cr4 hexagonal pyramids, corners with six equivalent Cr(1)Ca4Nb3 hexagonal pyramids, edges with three equivalent Ca(1)Nb4Cr4 hexagonal pyramids, and edges with six equivalent Cr(1)Ca4Nb3 hexagonal pyramids.