data_VCuBi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.5
_cell_length_b   3.67
_cell_length_c   6.48
_cell_angle_alpha   90.0
_cell_angle_beta   95.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCuBi2
_chemical_formula_sum   'V1 Cu1 Bi2'
_cell_volume   82.66
_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
  Cu  Cu2  1  0.68  0.0  0.22  1.0
  Bi  Bi0  1  0.73  0.83  0.57  1.0
  Bi  Bi1  1  0.12  0.83  0.87  1.0

data_VCuBi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   3.67
_cell_length_c   6.48
_cell_angle_alpha   90.0
_cell_angle_beta   95.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VCuBi2
_chemical_formula_sum   'V1 Cu1 Bi2'
_cell_volume   82.66
_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
  Cu  Cu1  1  0.68  0.0  0.22  1.0
  Bi  Bi2  1  0.12  0.83  0.87  1.0
  Bi  Bi3  1  0.73  0.83  0.57  1.0

V Cu Bi Bi
V Cu Bi Bi 0 3 o - - 0 1 - o o 1 2 o - o 2 3 + o o 