data_Cs2LaCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   6.48
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cs2LaCr
_chemical_formula_sum   'Cs2 La1 Cr1'
_cell_volume   192.48
_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
  Cs  Cs1  1  0.87  0.87  0.87  1.0
  Cs  Cs2  1  0.29  0.29  0.29  1.0
  La  La3  1  0.58  0.58  0.58  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0

data_Cs2LaCr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.48
_cell_length_b   6.48
_cell_length_c   15.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Cs2LaCr
_chemical_formula_sum   'Cs6 La3 Cr3'
_cell_volume   577.45
_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
  Cs  Cs0  3  0.0  0.0  0.13  1.0
  Cs  Cs1  3  0.0  0.0  0.71  1.0
  La  La2  3  0.0  0.0  0.42  1.0
  Cr  Cr3  3  0.0  0.0  0.0  1.0

Cs Cs La Cr
Cs2LaCr is Heusler structured and crystallizes in the trigonal R3m space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a single-bond geometry to four equivalent La(1) and one Cr(1) atom. There are three shorter (3.80 Å) and one longer (4.63 Å) Cs(1)-La(1) bond length. The Cs(1)-Cr(1) bond length is 2.00 Å. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to four equivalent La(1) and three equivalent Cr(1) atoms. There are three shorter (3.80 Å) and one longer (4.63 Å) Cs(2)-La(1) bond length. All Cs(2)-Cr(1) bond lengths are 3.80 Å. La(1) is bonded in a 11-coordinate geometry to four equivalent Cs(1), four equivalent Cs(2), and three equivalent Cr(1) atoms. All La(1)-Cr(1) bond lengths are 3.97 Å. Cr(1) is bonded in a single-bond geometry to one Cs(1), three equivalent Cs(2), and three equivalent La(1) atoms.