data_Li2VCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84
_cell_length_b   4.84
_cell_length_c   4.76
_cell_angle_alpha   97.19
_cell_angle_beta   97.19
_cell_angle_gamma   29.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2VCu
_chemical_formula_sum   'Li2 V1 Cu1'
_cell_volume   53.63
_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
  Li  Li1  1  0.96  0.0  0.23  1.0
  Li  Li2  1  0.8  0.0  0.49  1.0
  V  V3  1  0.0  0.0  0.0  1.0
  Cu  Cu0  1  0.38  0.0  0.36  1.0

data_Li2VCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.42
_cell_length_b   4.76
_cell_length_c   4.84
_cell_angle_alpha   97.19
_cell_angle_beta   104.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2VCu
_chemical_formula_sum   'Li2 V1 Cu1'
_cell_volume   53.63
_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
  Li  Li0  1  0.0  0.23  0.96  1.0
  Li  Li1  1  0.0  0.49  0.8  1.0
  V  V2  1  0.0  0.0  0.0  1.0
  Cu  Cu3  1  0.0  0.36  0.38  1.0

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