data_[Mg1Cl6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [3.6395]
_cell_length_b [6.9769]
_cell_length_c [7.3229]
_cell_angle_alpha [107.4499]
_cell_angle_beta [95.9218]
_cell_angle_gamma [96.4964]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgCl6]
_chemical_formula_sum '[Mg1 Cl6]'
_cell_volume [174.3999]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0000  1
  Cl  Cl1  2  0.1187  0.7491  0.4270  1
  Cl  Cl2  2  0.1568  0.2856  0.8421  1
  Cl  Cl3  2  0.4263  0.7953  0.8030  1
]