data_[Ca4Be4Si4]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.7500]
_cell_length_b [3.7130]
_cell_length_c [5.3533]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9649]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaBeSi]
_chemical_formula_sum '[Ca4 Be4 Si4]'
_cell_volume [229.2897]
_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  0.1017  0.0000  0.3135  1
  Be  Be1  4  0.2241  0.0000  0.8945  1
  Si  Si2  4  0.1192  0.5000  0.7969  1
]