data_VNiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   5.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VNiBr
_chemical_formula_sum   'V1 Ni1 Br1'
_cell_volume   47.65
_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  0.0  0.0  0.76  1.0
  Ni  Ni1  1  0.0  0.78  0.15  1.0
  Br  Br0  1  0.55  0.89  0.6  1.0

data_VNiBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   5.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VNiBr
_chemical_formula_sum   'V1 Ni1 Br1'
_cell_volume   47.65
_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  0.76  1.0
  Ni  Ni1  1  0.0  0.78  0.15  1.0
  Br  Br2  1  0.55  0.89  0.6  1.0

V Ni Br
V Ni Br 0 2 - - o 0 1 o - + 0 1 o o + 1 1 + + o 1 1 o + o 1 1 + o o 1 2 - o o 1 2 o o o 