data_LaZrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.41
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaZrBr
_chemical_formula_sum   'La1 Zr1 Br1'
_cell_volume   111.71
_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  0.73  0.73  0.73  1.0
  Zr  Zr2  1  0.82  0.82  0.82  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_LaZrBr
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   13.24
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LaZrBr
_chemical_formula_sum   'La3 Zr3 Br3'
_cell_volume   335.12
_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  0.27  1.0
  Zr  Zr1  3  0.0  0.0  0.18  1.0
  Br  Br2  3  0.0  0.0  0.0  1.0

La Zr Br
La Zr Br 0 1 o o o 1 2 + + + 
LaZrBr crystallizes in the trigonal R3m space group. La(1) is bonded to one Zr(1) and three equivalent Br(1) atoms to form distorted LaZrBr3 tetrahedra that share  a cornercorner with one Br(1)La3Zr tetrahedra and corners with six equivalent La(1)ZrBr3 tetrahedra. The La(1)-Zr(1) bond length is 1.17 Å. All La(1)-Br(1) bond lengths are 3.25 Å. Zr(1) is bonded in a linear geometry to one La(1) and one Br(1) atom. The Zr(1)-Br(1) bond length is 2.35 Å. Br(1) is bonded to three equivalent La(1) and one Zr(1) atom to form BrLa3Zr tetrahedra that share  a cornercorner with one La(1)ZrBr3 tetrahedra and corners with six equivalent Br(1)La3Zr tetrahedra.