data_LaP3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   4.88
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaP3Br
_chemical_formula_sum   'La1 P3 Br1'
_cell_volume   116.08
_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  0.44  0.44  0.44  1.0
  P  P0  1  0.0  0.44  0.0  1.0
  P  P1  1  0.0  0.0  0.44  1.0
  P  P2  1  0.44  0.0  0.0  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

data_LaP3Br
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.9
_cell_length_b   6.9
_cell_length_c   8.45
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaP3Br
_chemical_formula_sum   'La3 P9 Br3'
_cell_volume   348.25
_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  0.44  1.0
  P  P1  9  0.19  0.37  0.81  1.0
  Br  Br2  3  0.0  0.0  0.0  1.0

La P P P Br
La P P P Br 0 4 o o o 0 2 o o o 0 2 o + o 0 2 + o o 0 2 + + o 0 1 o o o 0 1 o o + 0 1 + o o 0 1 + o + 0 3 o o o 0 3 o o + 0 3 o + o 0 3 o + + 1 4 o o o 2 4 o o o 3 4 o o o 
LaP3Br crystallizes in the trigonal R3m space group. La(1) is bonded in a 9-coordinate geometry to nine equivalent P(1) atoms. There are three shorter (3.03 Å) and six longer (3.47 Å) La(1)-P(1) bond lengths. P(1) is bonded in a 1-coordinate geometry to three equivalent La(1) and two equivalent Br(1) atoms. There is one shorter (2.14 Å) and one longer (2.74 Å) P(1)-Br(1) bond length. Br(1) is bonded to six equivalent P(1) atoms to form corner-sharing BrP6 octahedra. The corner-sharing octahedra are not tilted.