data_V2GeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   7.18
_cell_angle_alpha   119.39
_cell_angle_beta   119.39
_cell_angle_gamma   45.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2GeBr
_chemical_formula_sum   'V2 Ge1 Br1'
_cell_volume   81.23
_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  V2  1  0.57  0.0  0.85  1.0
  V  V3  1  0.56  0.0  0.23  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.07  0.0  0.04  1.0

data_V2GeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   4.32
_cell_length_c   6.31
_cell_angle_alpha   82.75
_cell_angle_beta   74.55
_cell_angle_gamma   67.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2GeBr
_chemical_formula_sum   'V2 Ge1 Br1'
_cell_volume   81.23
_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  V0  1  0.0  0.33  0.23  1.0
  V  V1  1  0.0  0.73  0.85  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.03  0.04  1.0

V V Ge Br
V V Ge Br 0 3 + o + 0 2 + o + 1 3 o o o 1 2 o o o 2 3 o o o 