data_Ca4ThF12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97
_cell_length_b   4.1
_cell_length_c   16.13
_cell_angle_alpha   90.41
_cell_angle_beta   96.39
_cell_angle_gamma   117.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4ThF12
_chemical_formula_sum   'Ca4 Th1 F12'
_cell_volume   230.44
_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
  Ca  Ca0  1  0.18  0.41  0.71  1.0
  Ca  Ca1  1  0.06  0.19  0.63  1.0
  Ca  Ca2  1  0.02  0.01  0.58  1.0
  Ca  Ca3  1  0.13  0.41  0.49  1.0
  Th  Th4  1  0.05  0.06  0.12  1.0
  F  F5  1  0.11  0.1  0.94  1.0
  F  F6  1  0.09  0.43  0.83  1.0
  F  F7  1  0.08  0.38  0.38  1.0
  F  F8  1  0.01  0.99  0.9  1.0
  F  F9  1  0.13  0.34  0.65  1.0
  F  F10  1  0.05  0.21  0.31  1.0
  F  F11  1  0.94  0.12  0.99  1.0
  F  F12  1  0.06  0.04  0.26  1.0
  F  F13  1  0.14  0.26  0.22  1.0
  F  F14  1  0.24  0.59  0.2  1.0
  F  F15  1  0.98  0.82  0.98  1.0
  F  F16  1  0.91  0.79  0.58  1.0

data_Ca4ThF12
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.97
_cell_length_b   4.1
_cell_length_c   16.13
_cell_angle_alpha   90.41
_cell_angle_beta   96.39
_cell_angle_gamma   117.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4ThF12
_chemical_formula_sum   'Ca4 Th1 F12'
_cell_volume   230.44
_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
  Ca  Ca0  1  0.02  0.01  0.58  1.0
  Ca  Ca1  1  0.06  0.19  0.63  1.0
  Ca  Ca2  1  0.13  0.41  0.49  1.0
  Ca  Ca3  1  0.18  0.41  0.71  1.0
  Th  Th4  1  0.05  0.06  0.12  1.0
  F  F5  1  0.01  0.99  0.9  1.0
  F  F6  1  0.05  0.21  0.31  1.0
  F  F7  1  0.06  0.04  0.26  1.0
  F  F8  1  0.08  0.38  0.38  1.0
  F  F9  1  0.09  0.43  0.83  1.0
  F  F10  1  0.11  0.1  0.94  1.0
  F  F11  1  0.13  0.34  0.65  1.0
  F  F12  1  0.14  0.26  0.22  1.0
  F  F13  1  0.24  0.59  0.2  1.0
  F  F14  1  0.91  0.79  0.58  1.0
  F  F15  1  0.94  0.12  0.99  1.0
  F  F16  1  0.98  0.82  0.98  1.0

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