data_Pt3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   4.6
_cell_angle_alpha   129.06
_cell_angle_beta   129.06
_cell_angle_gamma   74.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pt3F
_chemical_formula_sum   'Pt3 F1'
_cell_volume   57.27
_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
  Pt  Pt1  1  0.0  0.98  0.83  1.0
  Pt  Pt2  1  0.98  0.0  0.83  1.0
  Pt  Pt3  1  0.0  0.0  0.65  1.0
  F  F0  1  0.0  0.0  0.0  1.0

data_Pt3F
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.6
_cell_length_b   5.6
_cell_length_c   4.6
_cell_angle_alpha   90.0
_cell_angle_beta   127.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Pt3F
_chemical_formula_sum   'Pt6 F2'
_cell_volume   114.54
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Pt  Pt0  4  0.01  0.01  0.85  1.0
  Pt  Pt1  2  0.0  0.0  0.65  1.0
  F  F2  2  0.0  0.0  0.0  1.0

Pt Pt Pt F
Pt Pt Pt F 0 1 - + o 0 2 o + o 0 3 o + + 1 2 + o o 1 3 + o + 