data_CaNbCr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.26
_cell_length_b   3.26
_cell_length_c   7.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNbCr2
_chemical_formula_sum   'Ca1 Nb1 Cr2'
_cell_volume   75.3
_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  Nb3  1  0.0  0.0  0.55  1.0
  Cr  Cr1  1  0.63  0.63  0.16  1.0
  Cr  Cr2  1  0.63  0.63  0.93  1.0

data_CaNbCr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   7.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaNbCr2
_chemical_formula_sum   'Ca2 Nb2 Cr4'
_cell_volume   150.6
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Nb  Nb1  2  0.0  0.0  0.55  1.0
  Cr  Cr2  2  0.13  0.5  0.16  1.0
  Cr  Cr3  2  0.13  0.5  0.93  1.0

Ca Nb Cr Cr
Ca Nb Cr Cr 0 3 - - - 0 2 - - o 0 1 o o o 0 1 o o - 1 2 - - o 1 2 - o o 1 2 o - o 1 3 - - o 1 3 - o o 1 3 o - o 1 1 + o o 1 1 o + o 2 3 o o - 
CaNbCr2 crystallizes in the monoclinic Cm space group. Ca(1) is bonded in a 1-coordinate geometry to one Nb(1), one Cr(1), and one Cr(2) atom. The Ca(1)-Nb(1) bond length is 3.21 Å. The Ca(1)-Cr(1) bond length is 2.05 Å. The Ca(1)-Cr(2) bond length is 1.77 Å. Nb(1) is bonded in a 7-coordinate geometry to one Ca(1), four equivalent Nb(1), one Cr(1), and one Cr(2) atom. All Nb(1)-Nb(1) bond lengths are 3.26 Å. The Nb(1)-Cr(1) bond length is 3.23 Å. The Nb(1)-Cr(2) bond length is 3.23 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 2-coordinate geometry to one Ca(1), one Nb(1), and one Cr(2) atom. The Cr(1)-Cr(2) bond length is 1.62 Å. In the second Cr site, Cr(2) is bonded in a 1-coordinate geometry to one Ca(1), one Nb(1), and one Cr(1) atom.