data_[Ca4Be4Cl16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Be  1.5700  1.0500  0.5900
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [8.8809]
_cell_length_b [8.8809]
_cell_length_c [7.3821]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [CaBeCl4]
_chemical_formula_sum '[Ca4 Be4 Cl16]'
_cell_volume [582.2347]
_cell_formula_units_Z [4]
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  4  0.0000  0.0000  0.0000  1.0
  Be  Be1  4  0.0000  0.0000  0.5000  1.0
  Cl  Cl2  16  0.0000  0.1783  0.3277  1.0
]