data_Pb4IF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.62
_cell_length_b   12.62
_cell_length_c   5.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   152.5
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pb4IF7
_chemical_formula_sum   'Pb8 I2 F14'
_cell_volume   437.66
_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
  Pb  Pb16  1  0.0  0.77  0.49  1.0
  Pb  Pb17  1  0.0  0.79  0.46  1.0
  Pb  Pb18  1  0.0  0.13  0.46  1.0
  Pb  Pb19  1  0.0  0.85  0.49  1.0
  Pb  Pb20  1  0.0  0.15  0.46  1.0
  Pb  Pb21  1  0.0  0.87  0.49  1.0
  Pb  Pb22  1  0.0  0.21  0.49  1.0
  Pb  Pb23  1  0.0  0.23  0.46  1.0
  I  I14  1  0.0  0.86  0.49  1.0
  I  I15  1  0.0  0.14  0.46  1.0
  F  F0  1  0.35  0.0  0.0  1.0
  F  F1  1  0.35  0.0  0.97  1.0
  F  F2  1  0.65  0.0  0.0  1.0
  F  F3  1  0.65  0.0  0.97  1.0
  F  F4  1  0.0  0.42  0.46  1.0
  F  F5  1  0.4  0.96  0.84  1.0
  F  F6  1  0.4  0.96  0.13  1.0
  F  F7  1  0.6  0.96  0.84  1.0
  F  F8  1  0.6  0.96  0.13  1.0
  F  F9  1  0.4  0.04  0.82  1.0
  F  F10  1  0.4  0.04  0.11  1.0
  F  F11  1  0.6  0.04  0.82  1.0
  F  F12  1  0.6  0.04  0.11  1.0
  F  F13  1  0.0  0.58  0.49  1.0

data_Pb4IF7
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.95
_cell_length_b   6.0
_cell_length_c   12.62
_cell_angle_alpha   103.75
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pb4IF7
_chemical_formula_sum   'Pb8 I2 F14'
_cell_volume   437.66
_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
  Pb  Pb0  1  0.46  0.21  0.21  1.0
  Pb  Pb1  1  0.46  0.77  0.77  1.0
  Pb  Pb2  1  0.46  0.85  0.85  1.0
  Pb  Pb3  1  0.46  0.87  0.87  1.0
  Pb  Pb4  1  0.49  0.13  0.13  1.0
  Pb  Pb5  1  0.49  0.15  0.15  1.0
  Pb  Pb6  1  0.49  0.23  0.23  1.0
  Pb  Pb7  1  0.49  0.79  0.79  1.0
  I  I8  1  0.46  0.86  0.86  1.0
  I  I9  1  0.49  0.14  0.14  1.0
  F  F10  1  0.0  0.0  0.35  1.0
  F  F11  1  0.0  0.0  0.65  1.0
  F  F12  1  0.11  0.96  0.36  1.0
  F  F13  1  0.11  0.96  0.55  1.0
  F  F14  1  0.13  0.04  0.45  1.0
  F  F15  1  0.13  0.04  0.64  1.0
  F  F16  1  0.46  0.58  0.58  1.0
  F  F17  1  0.49  0.42  0.42  1.0
  F  F18  1  0.82  0.96  0.36  1.0
  F  F19  1  0.82  0.96  0.55  1.0
  F  F20  1  0.84  0.04  0.45  1.0
  F  F21  1  0.84  0.04  0.64  1.0
  F  F22  1  0.97  0.0  0.35  1.0
  F  F23  1  0.97  0.0  0.65  1.0

Pb Pb Pb Pb Pb Pb Pb Pb I I F F F F F F F F F F F F F F