data_[Mg3I3Cl3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  I  2.6600  1.4000  1.2733
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.0238]
_cell_length_b [11.2584]
_cell_length_c [21.2846]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [96.6233]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgICl]
_chemical_formula_sum '[Mg3 I3 Cl3]'
_cell_volume [957.7803]
_cell_formula_units_Z [3]
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  0.4503  0.8515  0.4276  1
  Mg  Mg1  1  0.4829  0.9273  0.5691  1
  Mg  Mg2  1  0.5148  0.1124  0.4629  1
  I  I3  1  0.3343  0.4749  0.5534  1
  I  I4  1  0.4980  0.0363  0.3399  1
  I  I5  1  0.6397  0.6773  0.6085  1
  Cl  Cl6  1  0.0542  0.2283  0.4858  1
  Cl  Cl7  1  0.9125  0.7350  0.4177  1
  Cl  Cl8  1  0.9916  0.9512  0.6351  1
]