data_VAuBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.88
_cell_length_b   3.91
_cell_length_c   6.21
_cell_angle_alpha   90.0
_cell_angle_beta   104.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VAuBr2
_chemical_formula_sum   'V1 Au1 Br2'
_cell_volume   91.29
_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  0.0  1.0
  Au  Au0  1  0.25  0.0  0.01  1.0
  Br  Br1  1  0.4  0.96  0.67  1.0
  Br  Br2  1  0.96  0.96  0.35  1.0

data_VAuBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   3.91
_cell_length_c   6.21
_cell_angle_alpha   90.0
_cell_angle_beta   104.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VAuBr2
_chemical_formula_sum   'V1 Au1 Br2'
_cell_volume   91.29
_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  0.0  0.0  1.0
  Au  Au1  1  0.25  0.0  0.01  1.0
  Br  Br2  1  0.4  0.96  0.67  1.0
  Br  Br3  1  0.96  0.96  0.35  1.0

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