data_[Mg15S15]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.0463]
_cell_length_b [4.0463]
_cell_length_c [48.7560]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MgS]
_chemical_formula_sum '[Mg15 S15]'
_cell_volume [691.3230]
_cell_formula_units_Z [15]
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  3  0.0000  0.0000  0.1332  1.0
  Mg  Mg1  3  0.0000  0.0000  0.2668  1.0
  Mg  Mg2  3  0.0000  0.0000  0.3999  1.0
  Mg  Mg3  3  0.0000  0.0000  0.5331  1.0
  Mg  Mg4  3  0.0000  0.0000  1.0000  1.0
  S  S5  3  0.0000  0.0000  0.0826  1.0
  S  S6  3  0.0000  0.0000  0.2160  1.0
  S  S7  3  0.0000  0.0000  0.3493  1.0
  S  S8  3  0.0000  0.0000  0.4825  1.0
  S  S9  3  0.0000  0.0000  0.9494  1.0
]