data_[Ca2La1I1O8]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.5875]
_cell_length_b [7.2415]
_cell_length_c [5.2075]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.7499]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca2LaIO8]
_chemical_formula_sum '[Ca2 La1 I1 O8]'
_cell_volume [172.9162]
_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  2  0.5000  0.2360  0.5000  1
  La  La1  1  0.0000  0.5000  0.0000  1
  I  I2  1  0.0000  0.0000  0.0000  1
  O  O3  4  0.1020  0.1928  0.7722  1
  O  O4  2  0.3702  0.0000  0.1800  1
  O  O5  2  0.4340  0.5000  0.2591  1
]