data_Li2Mn2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   6.86
_cell_length_c   8.46
_cell_angle_alpha   70.72
_cell_angle_beta   76.42
_cell_angle_gamma   85.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Mn2F7
_chemical_formula_sum   'Li4 Mn4 F14'
_cell_volume   291.77
_cell_formula_units_Z   2
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  0.98  0.52  0.05  1.0
  Li  Li1  1  0.75  0.73  0.69  1.0
  Li  Li2  1  0.26  0.75  0.09  1.0
  Li  Li3  1  0.02  0.97  0.73  1.0
  Mn  Mn4  1  0.33  0.04  0.43  1.0
  Mn  Mn5  1  0.0  0.36  0.19  1.0
  Mn  Mn6  1  1.0  0.12  0.6  1.0
  Mn  Mn7  1  0.67  0.44  0.36  1.0
  F  F8  1  0.83  0.16  0.4  1.0
  F  F9  1  0.99  0.04  0.96  1.0
  F  F10  1  0.18  0.84  0.13  1.0
  F  F11  1  0.7  0.13  0.82  1.0
  F  F12  1  0.19  0.51  0.45  1.0
  F  F13  1  0.55  0.26  0.42  1.0
  F  F14  1  0.46  0.28  0.63  1.0
  F  F15  1  0.54  0.2  0.15  1.0
  F  F16  1  0.45  0.22  0.36  1.0
  F  F17  1  0.81  0.98  0.33  1.0
  F  F18  1  0.3  0.35  0.96  1.0
  F  F19  1  0.82  0.64  0.65  1.0
  F  F20  1  0.01  0.44  0.82  1.0
  F  F21  1  0.17  0.32  0.38  1.0

data_Li2Mn2F7
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.48
_cell_length_b   6.86
_cell_length_c   8.46
_cell_angle_alpha   70.72
_cell_angle_beta   76.42
_cell_angle_gamma   85.57
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Li2Mn2F7
_chemical_formula_sum   'Li4 Mn4 F14'
_cell_volume   291.77
_cell_formula_units_Z   2
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  0.02  0.72  0.34  1.0
  Li  Li1  2  0.26  0.51  0.7  1.0
  Mn  Mn2  2  0.0  0.12  0.8  1.0
  Mn  Mn3  2  0.33  0.8  0.03  1.0
  F  F4  2  0.01  0.2  0.43  1.0
  F  F5  2  0.17  0.08  0.99  1.0
  F  F6  2  0.18  0.6  0.74  1.0
  F  F7  2  0.19  0.26  0.06  1.0
  F  F8  2  0.3  0.11  0.57  1.0
  F  F9  2  0.45  0.98  0.97  1.0
  F  F10  2  0.46  0.04  0.24  1.0

Li Li Li Li Mn Mn Mn Mn F F F F F F F F F F F F F F