data_Li4CoOF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   6.6
_cell_angle_alpha   113.98
_cell_angle_beta   113.98
_cell_angle_gamma   39.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4CoOF5
_chemical_formula_sum   'Li4 Co1 O1 F5'
_cell_volume   111.6
_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  0.31  0.0  0.29  1.0
  Li  Li1  1  0.38  0.0  0.78  1.0
  Li  Li2  1  0.05  0.0  0.67  1.0
  Li  Li3  1  0.98  0.0  0.17  1.0
  Co  Co4  1  0.11  0.0  0.0  1.0
  O  O5  1  0.0  0.0  0.0  1.0
  F  F6  1  0.11  0.0  0.24  1.0
  F  F7  1  0.08  0.0  0.91  1.0
  F  F8  1  0.57  0.0  0.98  1.0
  F  F9  1  0.25  0.0  0.71  1.0
  F  F10  1  0.29  0.0  0.04  1.0

data_Li4CoOF5
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   5.43
_cell_length_c   6.6
_cell_angle_alpha   113.98
_cell_angle_beta   90.0
_cell_angle_gamma   109.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4CoOF5
_chemical_formula_sum   'Li4 Co1 O1 F5'
_cell_volume   111.6
_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  0.02  0.83  1.0
  Li  Li1  1  0.0  0.62  0.22  1.0
  Li  Li2  1  0.0  0.69  0.71  1.0
  Li  Li3  1  0.0  0.95  0.33  1.0
  Co  Co4  1  0.0  0.89  0.0  1.0
  O  O5  1  0.0  0.0  0.0  1.0
  F  F6  1  0.0  0.43  0.02  1.0
  F  F7  1  0.0  0.71  0.96  1.0
  F  F8  1  0.0  0.75  0.29  1.0
  F  F9  1  0.0  0.89  0.76  1.0
  F  F10  1  0.0  0.92  0.09  1.0

Li Li Li Li Co O F F F F F
Li Li Li Li Co O F F F F F 0 6 o o o 1 9 o o o 1 8 o o o 2 9 o o o 3 6 + o o 4 7 o o - 4 5 o o o 4 10 o o o 