data_La4CuP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   6.27
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La4CuP
_chemical_formula_sum   'La4 Cu1 P1'
_cell_volume   173.95
_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  La1  1  0.31  0.31  0.55  1.0
  La  La2  1  0.31  0.55  0.31  1.0
  La  La3  1  0.55  0.31  0.31  1.0
  La  La4  1  0.55  0.55  0.55  1.0
  Cu  Cu0  1  0.22  0.22  0.22  1.0
  P  P5  1  0.0  0.0  0.0  1.0

data_La4CuP
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.27
_cell_length_b   6.27
_cell_length_c   15.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   La4CuP
_chemical_formula_sum   'La12 Cu3 P3'
_cell_volume   521.86
_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  0.08  0.16  0.61  1.0
  La  La1  3  0.0  0.0  0.45  1.0
  Cu  Cu2  3  0.0  0.0  0.78  1.0
  P  P3  3  0.0  0.0  0.0  1.0

La La La La Cu P
La4CuP crystallizes in the trigonal R3m space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 4-coordinate geometry to one La(2), two equivalent La(1), two equivalent Cu(1), and one P(1) atom. The La(1)-La(2) bond length is 2.68 Å. Both La(1)-La(1) bond lengths are 1.55 Å. There is one shorter (2.82 Å) and one longer (3.66 Å) La(1)-Cu(1) bond length. The La(1)-P(1) bond length is 2.86 Å. In the second La site, La(2) is bonded in a 6-coordinate geometry to three equivalent La(1) and three equivalent Cu(1) atoms. All La(2)-Cu(1) bond lengths are 3.62 Å. Cu(1) is bonded in a 9-coordinate geometry to three equivalent La(2) and six equivalent La(1) atoms. P(1) is bonded in a trigonal non-coplanar geometry to three equivalent La(1) atoms.