data_Li3V4CuO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.87
_cell_length_b   6.87
_cell_length_c   5.87
_cell_angle_alpha   105.91
_cell_angle_beta   105.91
_cell_angle_gamma   83.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3V4CuO12
_chemical_formula_sum   'Li3 V4 Cu1 O12'
_cell_volume   255.44
_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  0.13  0.69  0.0  1.0
  Li  Li1  1  0.05  0.34  0.73  1.0
  Li  Li2  1  0.13  0.66  0.0  1.0
  V  V3  1  0.99  0.86  0.11  1.0
  V  V4  1  0.91  0.14  0.83  1.0
  V  V5  1  0.12  0.86  0.35  1.0
  V  V6  1  0.2  0.14  0.63  1.0
  Cu  Cu7  1  0.05  0.28  0.73  1.0
  O  O8  1  0.25  0.91  0.92  1.0
  O  O9  1  0.56  0.41  0.42  1.0
  O  O10  1  0.31  0.11  0.23  1.0
  O  O11  1  0.94  0.99  0.42  1.0
  O  O12  1  0.55  0.41  0.04  1.0
  O  O13  1  0.03  0.0  0.7  1.0
  O  O14  1  0.17  0.99  0.03  1.0
  O  O15  1  0.49  0.58  0.15  1.0
  O  O16  1  0.08  0.0  0.76  1.0
  O  O17  1  0.86  0.91  0.54  1.0
  O  O18  1  0.62  0.58  0.3  1.0
  O  O19  1  0.8  0.11  0.22  1.0

data_Li3V4CuO12
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.87
_cell_length_b   6.87
_cell_length_c   6.87
_cell_angle_alpha   83.28
_cell_angle_beta   74.09
_cell_angle_gamma   74.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3V4CuO12
_chemical_formula_sum   'Li3 V4 Cu1 O12'
_cell_volume   255.44
_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  0.87  0.34  1.0
  Li  Li1  1  -0.0  0.87  0.31  1.0
  Li  Li2  1  0.73  0.95  0.66  1.0
  V  V3  1  0.11  0.01  0.14  1.0
  V  V4  1  0.35  0.88  0.14  1.0
  V  V5  1  0.63  0.8  0.86  1.0
  V  V6  1  0.83  0.09  0.86  1.0
  Cu  Cu7  1  0.73  0.95  0.72  1.0
  O  O8  1  0.03  0.83  0.01  1.0
  O  O9  1  0.04  0.45  0.59  1.0
  O  O10  1  0.15  0.51  0.42  1.0
  O  O11  1  0.22  0.2  0.89  1.0
  O  O12  1  0.23  0.69  0.89  1.0
  O  O13  1  0.3  0.38  0.42  1.0
  O  O14  1  0.42  0.44  0.59  1.0
  O  O15  1  0.42  0.06  0.01  1.0
  O  O16  1  0.54  0.14  0.09  1.0
  O  O17  1  0.7  0.97  1.0  1.0
  O  O18  1  0.76  0.92  1.0  1.0
  O  O19  1  0.92  0.75  0.09  1.0

Li Li Li V V V V Cu O O O O O O O O O O O O