data_[Ba2Ca4Al4As8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.3965]
_cell_length_b [4.0580]
_cell_length_c [8.8164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.1015]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaCa2(AlAs2)2]
_chemical_formula_sum '[Ba2 Ca4 Al4 As8]'
_cell_volume [517.4632]
_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
[
  Ba  Ba0  2  0.0000  0.0000  0.0000  1
  Ca  Ca1  4  0.1091  0.0000  0.6244  1
  Al  Al2  4  0.1721  0.5000  0.3825  1
  As  As3  4  0.0099  0.5000  0.3072  1
  As  As4  4  0.2309  0.0000  0.2853  1
]