data_CaPbI4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51
_cell_length_b   7.9
_cell_length_c   23.66
_cell_angle_alpha   90.0
_cell_angle_beta   89.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPbI4
_chemical_formula_sum   'Ca1 Pb1 I4'
_cell_volume   843.3
_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  0.5  0.5  0.08  1.0
  Pb  Pb1  1  1.0  0.0  0.08  1.0
  I  I2  1  0.5  0.18  0.16  1.0
  I  I3  1  1.0  0.66  0.15  1.0
  I  I4  1  0.5  0.82  1.0  1.0
  I  I5  1  0.0  0.34  0.0  1.0

Ca Pb I I I I 0 5 o o o 0 5 + o o 0 2 o o o 0 3 - o o 0 3 o o o 0 4 o o - 1 4 o - - 1 4 + - - 1 3 o - o 1 2 o o o 1 2 + o o 1 5 + o o 
data_CaPbI4
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   7.9
_cell_length_b   4.51
_cell_length_c   23.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   CaPbI4
_chemical_formula_sum   'Ca1 Pb1 I4'
_cell_volume   843.31
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  '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  0.5  0.5  0.5  1.0
  Pb  Pb1  1  0.0  0.0  0.5  1.0
  I  I2  2  0.18  0.5  0.42  1.0
  I  I3  2  0.34  0.0  0.58  1.0
