data_[Ca2Al4Cl2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.1941]
_cell_length_b [3.7710]
_cell_length_c [8.4792]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7174]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaAl2Cl]
_chemical_formula_sum '[Ca2 Al4 Cl2]'
_cell_volume [243.4099]
_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  0.4858  0.0000  0.5043  1
  Al  Al1  2  0.0022  0.0000  0.8636  1
  Al  Al2  2  0.2741  0.0000  0.7945  1
  Cl  Cl3  2  0.2379  0.5000  0.3376  1
]