data_[Ca1Yb1I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Yb  1.1000  1.7500  1.0840
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [7.8477]
_cell_length_b [4.5238]
_cell_length_c [8.1766]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8131]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CaYbI4]
_chemical_formula_sum '[Ca1 Yb1 I4]'
_cell_volume [274.7714]
_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  0.5000  0.5000  0.0000  1.0
  Yb  Yb1  1  0.0000  0.0000  0.0000  1.0
  I  I2  2  0.2416  0.5000  0.2272  1.0
  I  I3  2  0.2550  0.0000  0.7718  1.0
]