data_LaCr2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   7.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCr2Ni
_chemical_formula_sum   'La1 Cr2 Ni1'
_cell_volume   64.34
_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  La2  1  0.5  0.5  0.59  1.0
  Cr  Cr0  1  0.5  0.5  0.1  1.0
  Cr  Cr1  1  0.0  0.0  0.22  1.0
  Ni  Ni3  1  0.0  0.0  0.83  1.0

data_LaCr2Ni
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   3.0
_cell_length_b   3.0
_cell_length_c   7.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   LaCr2Ni
_chemical_formula_sum   'La1 Cr2 Ni1'
_cell_volume   64.34
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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  1  0.0  0.0  0.59  1.0
  Cr  Cr1  1  0.0  0.0  0.1  1.0
  Cr  Cr2  1  0.5  0.5  0.22  1.0
  Ni  Ni3  1  0.5  0.5  0.83  1.0

La Cr Cr Ni
La Cr Cr Ni 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 0 + o o 0 0 o + o 1 2 o o o 1 2 o + o 1 2 + o o 1 2 + + o 1 3 + + - 1 3 + o - 1 3 o + - 1 3 o o - 2 3 o o - 3 3 + o o 3 3 o + o 
LaCr2Ni crystallizes in the tetragonal P4mm space group. La(1) is bonded in a 4-coordinate geometry to four equivalent Cr(2) and four equivalent Ni(1) atoms. All La(1)-Cr(2) bond lengths are 3.38 Å. All La(1)-Ni(1) bond lengths are 2.71 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a 8-coordinate geometry to four equivalent Cr(2) and four equivalent Ni(1) atoms. All Cr(1)-Cr(2) bond lengths are 2.29 Å. All Cr(1)-Ni(1) bond lengths are 2.90 Å. In the second Cr site, Cr(2) is bonded in a 9-coordinate geometry to four equivalent La(1), four equivalent Cr(1), and one Ni(1) atom. The Cr(2)-Ni(1) bond length is 2.84 Å. Ni(1) is bonded in a 4-coordinate geometry to four equivalent La(1), one Cr(2), and four equivalent Cr(1) atoms.