data_La3CrF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La3CrF
_chemical_formula_sum   'La3 Cr1 F1'
_cell_volume   125.97
_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  La2  1  0.0  0.51  0.0  1.0
  La  La3  1  0.0  0.0  0.51  1.0
  La  La4  1  0.51  0.0  0.0  1.0
  Cr  Cr0  1  0.51  0.51  0.51  1.0
  F  F1  1  0.0  0.0  0.0  1.0

data_La3CrF
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.09
_cell_length_b   7.09
_cell_length_c   8.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   La3CrF
_chemical_formula_sum   'La9 Cr3 F3'
_cell_volume   377.92
_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  0.0  0.5  0.5  1.0
  Cr  Cr1  3  0.0  0.0  0.51  1.0
  F  F2  3  0.0  0.0  0.0  1.0

La La La Cr F
La3CrF is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. La(1) is bonded in a linear geometry to four equivalent Cr(1) and two equivalent F(1) atoms. There are a spread of La(1)-Cr(1) bond distances ranging from 3.50-3.59 Å. There is one shorter (2.47 Å) and one longer (2.54 Å) La(1)-F(1) bond length. Cr(1) is bonded to twelve equivalent La(1) atoms to form CrLa12 cuboctahedra that share corners with twelve equivalent Cr(1)La12 cuboctahedra, faces with six equivalent Cr(1)La12 cuboctahedra, and faces with eight equivalent F(1)La6 octahedra. F(1) is bonded to six equivalent La(1) atoms to form FLa6 octahedra that share corners with six equivalent F(1)La6 octahedra and faces with eight equivalent Cr(1)La12 cuboctahedra. The corner-sharing octahedra are not tilted.