data_La2ZrBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57
_cell_length_b   3.57
_cell_length_c   9.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2ZrBr
_chemical_formula_sum   'La2 Zr1 Br1'
_cell_volume   119.14
_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  0.79  0.79  0.33  1.0
  La  La2  1  0.79  0.79  0.01  1.0
  Zr  Zr3  1  0.0  0.0  0.67  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_La2ZrBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   9.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   La2ZrBr
_chemical_formula_sum   'La4 Zr2 Br2'
_cell_volume   238.28
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  La0  2  0.29  0.5  0.01  1.0
  La  La1  2  0.29  0.5  0.33  1.0
  Zr  Zr2  2  0.0  0.0  0.67  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

La La Zr Br
La La Zr Br 0 0 + o o 0 0 o + o 0 3 + + o 0 1 o o o 0 2 + + o 1 3 + + o 1 2 + + - 2 2 + o o 2 2 o + o 2 3 o o + 
La2ZrBr crystallizes in the monoclinic Cm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one La(2), four equivalent La(1), three equivalent Zr(1), and one Br(1) atom. The La(1)-La(2) bond length is 3.01 Å. All La(1)-La(1) bond lengths are 3.57 Å. There is one shorter (3.35 Å) and two longer (4.30 Å) La(1)-Zr(1) bond lengths. The La(1)-Br(1) bond length is 3.31 Å. In the second La site, La(2) is bonded in a single-bond geometry to one La(1) and one Br(1) atom. The La(2)-Br(1) bond length is 1.09 Å. Zr(1) is bonded in a 1-coordinate geometry to three equivalent La(1) and one Br(1) atom. The Zr(1)-Br(1) bond length is 3.05 Å. Br(1) is bonded in a single-bond geometry to one La(1), one La(2), and one Zr(1) atom.