data_[Ca4Be4Pt12]
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
  Pt  2.2800  1.3500  0.8050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4303]
_cell_length_b [4.6688]
_cell_length_c [11.1447]
_cell_angle_alpha [90.0000]
_cell_angle_beta [129.3663]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaBePt3]
_chemical_formula_sum '[Ca4 Be4 Pt12]'
_cell_volume [339.1195]
_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  0.1767  0.2440  0.0426  1
  Be  Be1  4  0.2150  0.5166  0.3182  1
  Pt  Pt2  4  0.1172  0.0136  0.2760  1
  Pt  Pt3  4  0.3941  0.7451  0.2535  1
  Pt  Pt4  4  0.4811  0.7494  0.5577  1
]