data_LiCaAlF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   9.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaAlF6
_chemical_formula_sum   'Li2 Ca2 Al2 F12'
_cell_volume   217.79
_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  0.0  0.93  0.44  1.0
  Li  Li1  1  0.54  0.47  0.31  1.0
  Ca  Ca16  1  0.0  0.0  0.0  1.0
  Ca  Ca17  1  0.0  0.0  0.87  1.0
  Al  Al14  1  0.54  0.47  0.44  1.0
  Al  Al15  1  0.0  0.93  0.31  1.0
  F  F2  1  0.83  0.14  0.39  1.0
  F  F3  1  0.51  0.88  0.27  1.0
  F  F4  1  0.29  0.26  0.27  1.0
  F  F5  1  0.2  0.65  0.27  1.0
  F  F6  1  0.34  0.75  0.48  1.0
  F  F7  1  0.05  0.52  0.39  1.0
  F  F8  1  0.74  0.75  0.39  1.0
  F  F9  1  0.25  0.14  0.48  1.0
  F  F10  1  0.49  0.88  0.35  1.0
  F  F11  1  0.03  0.52  0.48  1.0
  F  F12  1  0.71  0.26  0.35  1.0
  F  F13  1  0.8  0.65  0.35  1.0

data_LiCaAlF6
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   9.75
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiCaAlF6
_chemical_formula_sum   'Li2 Ca2 Al2 F12'
_cell_volume   217.79
_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  0.0  0.93  0.44  1.0
  Li  Li1  1  0.54  0.47  0.31  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Ca  Ca3  1  0.0  0.0  0.87  1.0
  Al  Al4  1  0.0  0.93  0.31  1.0
  Al  Al5  1  0.54  0.47  0.44  1.0
  F  F6  1  0.03  0.52  0.48  1.0
  F  F7  1  0.05  0.52  0.39  1.0
  F  F8  1  0.2  0.65  0.27  1.0
  F  F9  1  0.25  0.14  0.48  1.0
  F  F10  1  0.29  0.26  0.27  1.0
  F  F11  1  0.34  0.75  0.48  1.0
  F  F12  1  0.49  0.88  0.35  1.0
  F  F13  1  0.51  0.88  0.27  1.0
  F  F14  1  0.71  0.26  0.35  1.0
  F  F15  1  0.74  0.75  0.39  1.0
  F  F16  1  0.8  0.65  0.35  1.0
  F  F17  1  0.83  0.14  0.39  1.0

Li Li Ca Ca Al Al F F F F F F F F F F F F
Li Li Ca Ca Al Al F F F F F F F F F F F F 0 12 - o o 0 5 o o o 0 13 o + o 1 8 o o o 1 17 o o o 1 4 o o o 2 3 o o - 4 17 o o o 4 12 o o o 5 17 - o o 5 12 - o o 6 16 o o o 7 14 o o o 7 9 o o o 9 11 o o o 9 14 o o o 10 11 o o o 10 15 o o o 10 14 o o o 11 15 o o o 12 17 o o o 