data_[Ca4Be4B56]
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
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [5.7598]
_cell_length_b [10.3713]
_cell_length_c [8.2434]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [CaBeB14]
_chemical_formula_sum '[Ca4 Be4 B56]'
_cell_volume [492.4311]
_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  0.2500  0.3590  1
  Be  Be1  4  0.2500  0.2500  0.7500  1
  B  B2  16  0.1615  0.0580  0.1606  1
  B  B3  16  0.2463  0.0807  0.5470  1
  B  B4  8  0.0000  0.0900  0.8319  1
  B  B5  8  0.0000  0.1556  0.6349  1
  B  B6  8  0.0000  0.1655  0.0315  1
]