data_LaNb2Cr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   7.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaNb2Cr
_chemical_formula_sum   'La1 Nb2 Cr1'
_cell_volume   77.97
_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
  La  La1  1  0.6  0.6  0.57  1.0
  Nb  Nb2  1  0.0  0.0  0.43  1.0
  Nb  Nb3  1  0.6  0.6  0.07  1.0
  Cr  Cr0  1  0.0  0.0  0.34  1.0

data_LaNb2Cr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   7.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LaNb2Cr
_chemical_formula_sum   'La2 Nb4 Cr2'
_cell_volume   155.94
_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
  La  La0  2  0.1  0.5  0.57  1.0
  Nb  Nb1  2  0.0  0.0  0.43  1.0
  Nb  Nb2  2  0.1  0.5  0.07  1.0
  Cr  Cr3  2  0.0  0.0  0.34  1.0

La Nb Nb Cr
La Nb Nb Cr 0 1 o + o 0 1 + o o 0 1 + + o 0 3 + + o 1 3 o o o 1 2 o - o 1 2 - o o 1 2 - - o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 + + o 2 2 + o o 2 2 o + o 
LaNb2Cr crystallizes in the monoclinic Cm space group. La(1) is bonded in a 5-coordinate geometry to one Nb(2) and four equivalent Nb(1) atoms. The La(1)-Nb(2) bond length is 3.84 Å. There are a spread of La(1)-Nb(1) bond distances ranging from 2.07-2.91 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 1-coordinate geometry to four equivalent La(1) and one Cr(1) atom. The Nb(1)-Cr(1) bond length is 0.72 Å. In the second Nb site, Nb(2) is bonded in a 9-coordinate geometry to one La(1), four equivalent Nb(2), and four equivalent Cr(1) atoms. All Nb(2)-Nb(2) bond lengths are 3.20 Å. There are a spread of Nb(2)-Cr(1) bond distances ranging from 2.71-3.39 Å. Cr(1) is bonded in a single-bond geometry to one Nb(1) and four equivalent Nb(2) atoms.