data_[Ca2La2I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-6m2]
_cell_length_a [4.0157]
_cell_length_b [4.0157]
_cell_length_c [15.8396]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [CaLaI]
_chemical_formula_sum '[Ca2 La2 I2]'
_cell_volume [221.2066]
_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
[
  Ca  Ca0  1  0.0000  0.0000  0.0000  1
  Ca  Ca1  1  0.0000  0.0000  0.5000  1
  La  La2  2  0.3333  0.6667  0.8067  1
  I  I3  2  0.6667  0.3333  0.3524  1
]