data_[Cs1Ca2La1I8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [P2/m]
_cell_length_a [7.4719]
_cell_length_b [9.9677]
_cell_length_c [7.8535]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6012]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CsCa2LaI8]
_chemical_formula_sum '[Cs1 Ca2 La1 I8]'
_cell_volume [584.8771]
_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
[
  Cs  Cs0  1  0.0000  0.5000  0.0000  1.0
  Ca  Ca1  2  0.5000  0.2525  0.5000  1.0
  La  La2  1  0.0000  0.0000  0.0000  1.0
  I  I3  4  0.2601  0.2124  0.1687  1.0
  I  I4  2  0.2612  0.0000  0.6642  1.0
  I  I5  2  0.2686  0.5000  0.6096  1.0
]