data_Li2Cr3CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.92
_cell_length_b   5.92
_cell_length_c   5.92
_cell_angle_alpha   59.86
_cell_angle_beta   59.86
_cell_angle_gamma   59.86
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Cr3CuO8
_chemical_formula_sum   'Li2 Cr3 Cu1 O8'
_cell_volume   146.05
_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  0.0  0.1  1.0
  Li  Li1  1  0.0  0.0  0.42  1.0
  Cr  Cr2  1  0.48  0.85  0.42  1.0
  Cr  Cr3  1  0.0  0.3  0.42  1.0
  Cr  Cr4  1  0.52  0.85  0.42  1.0
  Cu  Cu5  1  0.0  0.0  0.0  1.0
  O  O6  1  0.0  0.0  0.04  1.0
  O  O7  1  0.62  0.07  0.31  1.0
  O  O8  1  0.0  0.87  0.31  1.0
  O  O9  1  0.38  0.07  0.31  1.0
  O  O10  1  0.62  0.93  0.2  1.0
  O  O11  1  0.0  0.13  0.2  1.0
  O  O12  1  0.38  0.93  0.2  1.0
  O  O13  1  0.0  0.0  0.47  1.0

data_Li2Cr3CuO8
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   5.92
_cell_angle_alpha   60.07
_cell_angle_beta   60.07
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Cr3CuO8
_chemical_formula_sum   'Li2 Cr3 Cu1 O8'
_cell_volume   146.05
_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  0.58  0.42  1.0
  Li  Li1  1  0.0  0.9  0.1  1.0
  Cr  Cr2  1  0.15  0.58  0.79  1.0
  Cr  Cr3  1  0.15  0.58  0.75  1.0
  Cr  Cr4  1  0.7  0.58  0.71  1.0
  Cu  Cu5  1  0.0  0.0  0.0  1.0
  O  O6  1  0.0  0.53  0.47  1.0
  O  O7  1  0.0  0.96  0.04  1.0
  O  O8  1  0.07  0.8  0.75  1.0
  O  O9  1  0.07  0.8  0.51  1.0
  O  O10  1  0.13  0.69  0.18  1.0
  O  O11  1  0.87  0.8  0.33  1.0
  O  O12  1  0.93  0.69  1.0  1.0
  O  O13  1  0.93  0.69  0.76  1.0

Li Li Cr Cr Cr Cu O O O O O O O O
Li Li Cr Cr Cr Cu O O O O O O O O 0 6 o o o 0 8 o - o 0 11 o o o 1 13 o o o 1 3 o o o 1 8 o - o 1 11 o o o 2 4 o o o 2 7 o + o 2 9 o + o 2 10 o o o 2 12 o o o 3 13 o o o 3 11 o o o 3 9 o o o 4 7 o + o 4 9 o + o 4 10 o o o 5 6 o o o 6 8 o - o 7 10 o - o 7 9 o o o 8 11 o + o 9 12 o - o 9 10 o - o 10 12 o o o 11 13 o o o 