data_[Ca8Be8As16]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Fmm2]
_cell_length_a [5.4692]
_cell_length_b [20.7763]
_cell_length_c [5.4582]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [42]
_chemical_formula_structural [CaBeAs2]
_chemical_formula_sum '[Ca8 Be8 As16]'
_cell_volume [620.2203]
_cell_formula_units_Z [8]
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  8  0.0000  0.1138  0.0037  1
  Be  Be1  8  0.2500  0.2500  0.2539  1
  As  As2  8  0.0000  0.1848  0.5038  1
  As  As3  8  0.2275  0.0000  0.7384  1
]