data_[Mg149Cl1]
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-6m2]
_cell_length_a [15.9137]
_cell_length_b [15.9137]
_cell_length_c [15.6135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [187]
_chemical_formula_structural [Mg149Cl]
_chemical_formula_sum '[Mg149 Cl1]'
_cell_volume [3424.2969]
_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  12  0.0002  0.4002  0.1665  1
  Mg  Mg1  12  0.0004  0.2003  0.1663  1
  Mg  Mg2  12  0.1329  0.4663  0.3341  1
  Mg  Mg3  12  0.3334  0.0669  0.3335  1
  Mg  Mg4  6  0.0001  0.2000  0.5000  1
  Mg  Mg5  6  0.1316  0.4641  0.0000  1
  Mg  Mg6  6  0.1331  0.0665  0.3329  1
  Mg  Mg7  6  0.1334  0.2668  0.3328  1
  Mg  Mg8  6  0.1995  0.5997  0.1683  1
  Mg  Mg9  6  0.2004  0.4008  0.1668  1
  Mg  Mg10  6  0.3338  0.0679  0.0000  1
  Mg  Mg11  6  0.4003  0.2002  0.1668  1
  Mg  Mg12  6  0.4004  0.0003  0.5000  1
  Mg  Mg13  6  0.5333  0.0666  0.3329  1
  Mg  Mg14  6  0.5335  0.2668  0.3332  1
  Mg  Mg15  6  0.5999  0.1998  0.1664  1
  Mg  Mg16  3  0.1325  0.0663  0.0000  1
  Mg  Mg17  3  0.1331  0.2662  0.0000  1
  Mg  Mg18  3  0.1998  0.3996  0.5000  1
  Mg  Mg19  3  0.2003  0.6002  0.5000  1
  Mg  Mg20  3  0.4000  0.2000  0.5000  1
  Mg  Mg21  3  0.5333  0.0665  0.0000  1
  Mg  Mg22  3  0.5343  0.2671  0.0000  1
  Mg  Mg23  3  0.5999  0.1999  0.5000  1
  Mg  Mg24  2  0.0000  0.0000  0.1660  1
  Mg  Mg25  2  0.3333  0.6667  0.3317  1
  Mg  Mg26  1  0.0000  0.0000  0.5000  1
  Cl  Cl27  1  0.3333  0.6667  0.0000  1
]