data_LaZrP3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.97
_cell_length_b   4.97
_cell_length_c   4.97
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZrP3
_chemical_formula_sum   'La1 Zr1 P3'
_cell_volume   123.12
_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  0.49  0.49  0.49  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  P  P0  1  0.0  0.49  0.0  1.0
  P  P1  1  0.0  0.0  0.49  1.0
  P  P2  1  0.49  0.0  0.0  1.0

data_LaZrP3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.04
_cell_length_b   7.04
_cell_length_c   8.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaZrP3
_chemical_formula_sum   'La3 Zr3 P9'
_cell_volume   369.36
_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  0.49  1.0
  Zr  Zr1  3  0.0  0.0  0.0  1.0
  P  P2  9  0.17  0.34  0.83  1.0

La Zr P P P
La Zr P P P 0 3 o o o 0 3 o + o 0 3 + o o 0 3 + + o 0 2 o o o 0 2 o o + 0 2 + o o 0 2 + o + 0 4 o o o 0 4 o o + 0 4 o + o 0 4 o + + 1 4 - o o 1 4 o o o 1 2 o - o 1 2 o o o 1 3 o o - 1 3 o o o 
LaZrP3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. La(1) is bonded to twelve equivalent P(1) atoms to form LaP12 cuboctahedra that share corners with twelve equivalent La(1)P12 cuboctahedra, faces with six equivalent La(1)P12 cuboctahedra, and faces with eight equivalent Zr(1)P6 octahedra. There are a spread of La(1)-P(1) bond distances ranging from 3.43-3.61 Å. Zr(1) is bonded to six equivalent P(1) atoms to form ZrP6 octahedra that share corners with six equivalent Zr(1)P6 octahedra and faces with eight equivalent La(1)P12 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.42 Å) and three longer (2.55 Å) Zr(1)-P(1) bond lengths. P(1) is bonded in a distorted linear geometry to four equivalent La(1) and two equivalent Zr(1) atoms.