data_Li4CO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   4.18
_cell_angle_alpha   91.62
_cell_angle_beta   91.62
_cell_angle_gamma   91.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4CO4
_chemical_formula_sum   'Li4 C1 O4'
_cell_volume   73.13
_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  0.41  1.0
  Li  Li1  1  0.29  0.99  0.92  1.0
  Li  Li2  1  0.0  0.03  0.92  1.0
  Li  Li3  1  0.71  0.99  0.92  1.0
  C  C4  1  0.0  0.0  0.38  1.0
  O  O5  1  0.0  0.35  0.87  1.0
  O  O6  1  0.0  0.0  0.94  1.0
  O  O7  1  0.17  0.32  0.87  1.0
  O  O8  1  0.83  0.32  0.87  1.0

data_Li4CO4
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.18
_cell_length_b   4.18
_cell_length_c   4.18
_cell_angle_alpha   90.0
_cell_angle_beta   91.62
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Li4CO4
_chemical_formula_sum   'Li4 C1 O4'
_cell_volume   73.19
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.99  0.29  0.92  1.0
  Li  Li1  1  0.0  0.0  0.41  1.0
  Li  Li2  1  0.03  0.0  0.92  1.0
  C  C3  1  0.0  0.0  0.38  1.0
  O  O4  2  0.32  0.17  0.87  1.0
  O  O5  1  0.0  0.0  0.94  1.0
  O  O6  1  0.35  0.0  0.87  1.0

Li Li Li Li C O O O O
Li Li Li Li C O O O O 0 4 o o o 1 6 o + o 1 2 o + o 2 6 o o o 2 3 - - o 3 6 + + o 5 8 - o o 5 7 o o o 