data_[Ca2Y2Cl8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [13.8434]
_cell_length_b [3.9164]
_cell_length_c [18.7063]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaYCl4]
_chemical_formula_sum '[Ca2 Y2 Cl8]'
_cell_volume [1014.1773]
_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  2  0.1305  0.7500  0.5005  1
  Y  Y1  2  0.3982  0.2500  0.4996  1
  Cl  Cl2  2  0.0403  0.2500  0.5776  1
  Cl  Cl3  2  0.2215  0.2500  0.4243  1
  Cl  Cl4  2  0.3015  0.7500  0.5781  1
  Cl  Cl5  2  0.4522  0.7500  0.4009  1
]