data_V2Cu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.16
_cell_length_b   11.16
_cell_length_c   11.16
_cell_angle_alpha   13.21
_cell_angle_beta   13.21
_cell_angle_gamma   13.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2Cu3
_chemical_formula_sum   'V2 Cu3'
_cell_volume   63.2
_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  0.89  1.0
  V  V4  1  0.0  0.0  0.3  1.0
  Cu  Cu0  1  0.0  0.0  0.59  1.0
  Cu  Cu1  1  0.0  0.0  0.61  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0

data_V2Cu3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.45
_cell_length_b   2.57
_cell_length_c   11.16
_cell_angle_alpha   90.0
_cell_angle_beta   97.63
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   V2Cu3
_chemical_formula_sum   'V4 Cu6'
_cell_volume   126.4
_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
  V  V1  2  0.0  0.0  0.7  1.0
  Cu  Cu2  2  0.0  0.0  0.0  1.0
  Cu  Cu3  2  0.0  0.0  0.39  1.0
  Cu  Cu4  2  0.0  0.0  0.41  1.0

V V Cu Cu Cu
V V Cu Cu Cu 0 4 o o + 1 1 o + - 1 1 + - o 1 1 + o - 2 3 o o o 