data_[Ca1Pb1I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Pb  2.3300  1.8000  1.1225
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.5252]
_cell_length_b [4.5965]
_cell_length_c [8.0255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4127]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CaPbI4]
_chemical_formula_sum '[Ca1 Pb1 I4]'
_cell_volume [277.5916]
_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  0.0000  0.5000  0.5000  1.0
  Pb  Pb1  1  0.0000  0.0000  0.0000  1.0
  I  I2  2  0.2355  0.0000  0.3427  1.0
  I  I3  2  0.2421  0.5000  0.8236  1.0
]