data_[Ca4B16C4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  B  2.0400  0.8500  0.4100
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.0054]
_cell_length_b [5.7963]
_cell_length_c [8.5587]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3361]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaB4C]
_chemical_formula_sum '[Ca4 B16 C4]'
_cell_volume [297.9139]
_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  0.1403  0.5000  0.2165  1
  B  B1  8  0.2451  0.1499  0.4400  1
  B  B2  4  0.0000  0.1510  0.0000  1
  B  B3  4  0.1148  0.0000  0.1384  1
  C  C4  4  0.2112  0.0000  0.3016  1
]