data_LaVBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.85
_cell_length_b   5.85
_cell_length_c   3.75
_cell_angle_alpha   108.35
_cell_angle_beta   108.35
_cell_angle_gamma   108.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaVBr2
_chemical_formula_sum   'La1 V1 Br2'
_cell_volume   102.11
_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  La2  1  0.41  0.0  0.0  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.7  0.38  0.0  1.0
  Br  Br1  1  0.7  0.62  0.0  1.0

data_LaVBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.75
_cell_length_b   5.73
_cell_length_c   5.85
_cell_angle_alpha   119.09
_cell_angle_beta   108.35
_cell_angle_gamma   90.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaVBr2
_chemical_formula_sum   'La1 V1 Br2'
_cell_volume   102.11
_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  La0  1  0.0  0.0  0.41  1.0
  V  V1  1  0.0  0.0  0.0  1.0
  Br  Br2  1  0.38  0.38  0.08  1.0
  Br  Br3  1  0.62  0.62  0.32  1.0

La V Br Br
La V Br Br 0 1 o o o 0 2 o o o 1 3 - - o 2 3 o o o 
LaVBr2 crystallizes in the triclinic P1 space group. La(1) is bonded in a 4-coordinate geometry to one V(1), one Br(2), and two equivalent Br(1) atoms. The La(1)-V(1) bond length is 2.38 Å. The La(1)-Br(2) bond length is 3.23 Å. There is one shorter (2.34 Å) and one longer (3.19 Å) La(1)-Br(1) bond length. V(1) is bonded in a 4-coordinate geometry to one La(1), one Br(1), and two equivalent Br(2) atoms. The V(1)-Br(1) bond length is 3.23 Å. There is one shorter (2.34 Å) and one longer (3.19 Å) V(1)-Br(2) bond length. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a 4-coordinate geometry to two equivalent La(1), one V(1), and one Br(2) atom. The Br(1)-Br(2) bond length is 1.41 Å. In the second Br site, Br(2) is bonded in a 4-coordinate geometry to one La(1), two equivalent V(1), and one Br(1) atom.