data_LaZr3Se
_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   LaZr3Se
_chemical_formula_sum   'La1 Zr3 Se1'
_cell_volume   135.87
_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
  Zr  Zr1  1  0.0  0.57  0.0  1.0
  Zr  Zr2  1  0.0  0.0  0.57  1.0
  Zr  Zr3  1  0.57  0.0  0.0  1.0
  Se  Se0  1  0.0  0.0  0.0  1.0

data_LaZr3Se
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.27
_cell_length_b   7.27
_cell_length_c   8.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaZr3Se
_chemical_formula_sum   'La3 Zr9 Se3'
_cell_volume   407.62
_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
  Zr  Zr1  9  0.05  0.52  0.52  1.0
  Se  Se2  3  0.0  0.0  0.0  1.0

La Zr Zr Zr Se
LaZr3Se crystallizes in the trigonal R3m space group. La(1) is bonded to twelve equivalent Zr(1) atoms to form distorted LaZr12 cuboctahedra that share corners with twelve equivalent La(1)Zr12 cuboctahedra, faces with six equivalent La(1)Zr12 cuboctahedra, and faces with eight equivalent Se(1)Zr6 octahedra. There are a spread of La(1)-Zr(1) bond distances ranging from 3.12-4.15 Å. Zr(1) is bonded in a 1-coordinate geometry to four equivalent La(1) and two equivalent Se(1) atoms. There is one shorter (2.21 Å) and one longer (2.93 Å) Zr(1)-Se(1) bond length. Se(1) is bonded to six equivalent Zr(1) atoms to form SeZr6 octahedra that share corners with six equivalent Se(1)Zr6 octahedra and faces with eight equivalent La(1)Zr12 cuboctahedra. The corner-sharing octahedra are not tilted.