data_VPb2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.38
_cell_length_b   3.38
_cell_length_c   8.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VPb2Br
_chemical_formula_sum   'V1 Pb2 Br1'
_cell_volume   91.22
_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
  V  V3  1  0.0  0.0  0.11  1.0
  Pb  Pb1  1  0.0  0.0  0.91  1.0
  Pb  Pb2  1  0.69  0.69  0.49  1.0
  Br  Br0  1  0.69  0.69  0.51  1.0

data_VPb2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   8.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   VPb2Br
_chemical_formula_sum   'V2 Pb4 Br2'
_cell_volume   182.44
_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
  V  V0  2  0.0  0.0  0.11  1.0
  Pb  Pb1  2  0.0  0.0  0.91  1.0
  Pb  Pb2  2  0.19  0.5  0.49  1.0
  Br  Br3  2  0.19  0.5  0.51  1.0

V Pb Pb Br
V Pb Pb Br 0 1 o o - 2 3 o o o 