data_La3CrOs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3CrOs
_chemical_formula_sum   'La3 Cr1 Os1'
_cell_volume   130.6
_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  0.0  0.54  0.0  1.0
  La  La3  1  0.0  0.0  0.54  1.0
  La  La4  1  0.54  0.0  0.0  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Os  Os1  1  0.54  0.54  0.54  1.0

data_La3CrOs
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.18
_cell_length_b   7.18
_cell_length_c   8.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   La3CrOs
_chemical_formula_sum   'La9 Cr3 Os3'
_cell_volume   391.79
_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
  La  La0  9  0.02  0.51  0.51  1.0
  Cr  Cr1  3  0.0  0.0  0.0  1.0
  Os  Os2  3  0.0  0.0  0.54  1.0

La La La Cr Os
La La La Cr Os 0 3 o o o 0 3 o + o 0 4 o o o 0 4 o o - 0 4 - o o 0 4 - o - 1 3 o o o 1 3 o o + 1 4 o o o 1 4 o - o 1 4 - o o 1 4 - - o 2 3 o o o 2 3 + o o 2 4 o o o 2 4 o o - 2 4 o - o 2 4 o - - 3 4 - - - 
La3CrOs is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. La(1) is bonded in a 2-coordinate geometry to two equivalent Cr(1) and four equivalent Os(1) atoms. There is one shorter (2.35 Å) and one longer (2.72 Å) La(1)-Cr(1) bond length. There are a spread of La(1)-Os(1) bond distances ranging from 3.32-3.85 Å. Cr(1) is bonded to six equivalent La(1) atoms to form CrLa6 octahedra that share corners with six equivalent Cr(1)La6 octahedra and faces with eight equivalent Os(1)La12 cuboctahedra. The corner-sharing octahedra are not tilted. Os(1) is bonded to twelve equivalent La(1) atoms to form OsLa12 cuboctahedra that share corners with twelve equivalent Os(1)La12 cuboctahedra, faces with six equivalent Os(1)La12 cuboctahedra, and faces with eight equivalent Cr(1)La6 octahedra.