data_[Ca2B4Cl16]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.9634]
_cell_length_b [9.7110]
_cell_length_c [5.8841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3345]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca(BCl4)2]
_chemical_formula_sum '[Ca2 B4 Cl16]'
_cell_volume [672.5099]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.0000  1.0
  B  B1  4  0.2032  0.0000  0.6669  1.0
  Cl  Cl2  8  0.1253  0.1577  0.7472  1.0
  Cl  Cl3  4  0.1505  0.5000  0.1898  1.0
  Cl  Cl4  4  0.1968  0.0000  0.3442  1.0
]