data_Al4VCu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   2.79
_cell_length_c   29.72
_cell_angle_alpha   92.84
_cell_angle_beta   92.84
_cell_angle_gamma   60.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al4VCu2
_chemical_formula_sum   'Al8 V2 Cu4'
_cell_volume   200.8
_cell_formula_units_Z   2
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
  Al  Al0  1  0.51  0.0  0.3  1.0
  Al  Al1  1  0.63  0.0  0.38  1.0
  Al  Al2  1  0.21  0.0  0.67  1.0
  Al  Al3  1  0.92  0.0  0.01  1.0
  Al  Al4  1  0.94  0.0  0.23  1.0
  Al  Al5  1  0.19  0.0  0.44  1.0
  Al  Al6  1  0.96  0.0  0.53  1.0
  Al  Al7  1  0.18  0.0  0.14  1.0
  V  V12  1  0.12  0.0  0.13  1.0
  V  V13  1  0.01  0.0  0.55  1.0
  Cu  Cu8  1  0.2  0.0  0.28  1.0
  Cu  Cu9  1  0.93  0.0  0.39  1.0
  Cu  Cu10  1  0.53  0.0  0.18  1.0
  Cu  Cu11  1  0.6  0.0  0.5  1.0

data_Al4VCu2
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   2.79
_cell_length_b   4.84
_cell_length_c   29.72
_cell_angle_alpha   90.0
_cell_angle_beta   92.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   Al4VCu2
_chemical_formula_sum   'Al16 V4 Cu8'
_cell_volume   401.77
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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
  Al  Al0  4  0.02  0.5  0.4  1.0
  Al  Al1  4  0.02  0.0  0.46  1.0
  Al  Al2  4  0.19  0.5  0.83  1.0
  Al  Al3  4  0.2  0.0  0.31  1.0
  V  V4  4  0.24  0.0  0.29  1.0
  Cu  Cu5  4  0.13  0.0  0.66  1.0
  Cu  Cu6  4  0.19  0.5  0.56  1.0

Al Al Al Al Al Al Al Al V V Cu Cu Cu Cu