data_ThF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   3.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ThF2
_chemical_formula_sum   'Th2 F4'
_cell_volume   118.12
_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
  Th  Th4  1  0.0  0.0  0.0  1.0
  Th  Th5  1  0.0  0.0  0.64  1.0
  F  F0  1  0.67  0.67  0.0  1.0
  F  F1  1  0.34  0.34  0.0  1.0
  F  F2  1  0.67  0.34  0.64  1.0
  F  F3  1  0.34  0.67  0.64  1.0

data_ThF2
_symmetry_space_group_name_H-M   P-42m
_cell_length_a   6.01
_cell_length_b   6.01
_cell_length_c   3.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   111
_chemical_formula_structural   ThF2
_chemical_formula_sum   'Th2 F4'
_cell_volume   118.12
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'y, -x, -z'
  3  '-x, -y, z'
  4  '-y, x, -z'
  5  'x, -y, -z'
  6  'y, x, z'
  7  '-x, y, -z'
  8  '-y, -x, 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
  Th  Th0  2  0.0  0.0  0.32  1.0
  F  F1  4  0.34  0.34  0.68  1.0

Th Th F F F F
Th Th F F F F 0 1 o o - 0 2 - - o 1 4 - o o 1 5 o - o 2 3 o o o 2 5 o o - 2 5 o o o 2 4 o o - 2 4 o o o 3 5 o o - 3 5 o o o 3 4 o o - 3 4 o o o 4 5 o o o 