data_LaCrCu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.14
_cell_length_b   5.14
_cell_length_c   5.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaCrCu3
_chemical_formula_sum   'La1 Cr1 Cu3'
_cell_volume   136.09
_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  La4  1  0.57  0.57  0.57  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Cu  Cu1  1  0.57  0.0  0.57  1.0
  Cu  Cu2  1  0.57  0.57  0.0  1.0
  Cu  Cu3  1  0.0  0.57  0.57  1.0

data_LaCrCu3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.27
_cell_length_b   7.27
_cell_length_c   8.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaCrCu3
_chemical_formula_sum   'La3 Cr3 Cu9'
_cell_volume   408.28
_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  3  0.0  0.0  0.57  1.0
  Cr  Cr1  3  0.0  0.0  0.0  1.0
  Cu  Cu2  9  0.19  0.38  0.38  1.0

La Cr Cu Cu Cu
La Cr Cu Cu Cu 0 4 + o o 0 2 o + o 0 3 o o + 0 1 + + + 1 3 - - o 1 3 - o o 1 3 o - o 1 2 - o - 1 2 - o o 1 2 o o - 1 4 o - - 1 4 o - o 1 4 o o - 
LaCrCu3 crystallizes in the trigonal R3m space group. La(1) is bonded to six equivalent Cu(1) atoms to form corner-sharing LaCu6 octahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.20 Å) and three longer (2.94 Å) La(1)-Cu(1) bond lengths. Cr(1) is bonded in a 3-coordinate geometry to three equivalent Cu(1) atoms. All Cr(1)-Cu(1) bond lengths are 3.11 Å. Cu(1) is bonded in a 1-coordinate geometry to two equivalent La(1) and one Cr(1) atom.