data_[Mg4B4Cl4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  B  2.0400  0.8500  0.4100
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.2361]
_cell_length_b [3.9832]
_cell_length_c [16.0723]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [MgBCl]
_chemical_formula_sum '[Mg4 B4 Cl4]'
_cell_volume [207.1717]
_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
[
  Mg  Mg0  2  0.0000  0.0000  0.0084  1
  Mg  Mg1  2  0.0000  0.5000  0.2277  1
  B  B2  4  0.2421  0.5000  0.0828  1
  Cl  Cl3  2  0.0000  0.5000  0.3945  1
  Cl  Cl4  2  0.0000  0.5000  0.7559  1
]