data_[Mg1Ti3S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.4961]
_cell_length_b [3.4961]
_cell_length_c [19.1477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Mg(TiS2)3]
_chemical_formula_sum '[Mg1 Ti3 S6]'
_cell_volume [202.6870]
_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  0.6667  0.3333  0.1728  1.0
  Ti  Ti1  1  0.6667  0.3333  0.0038  1.0
  Ti  Ti2  1  0.6667  0.3333  0.3416  1.0
  Ti  Ti3  1  0.6667  0.3333  0.6559  1.0
  S  S4  1  0.0000  0.0000  0.0902  1.0
  S  S5  1  0.0000  0.0000  0.4088  1.0
  S  S6  1  0.0000  0.0000  0.7284  1.0
  S  S7  1  0.3333  0.6667  0.2553  1.0
  S  S8  1  0.3333  0.6667  0.5833  1.0
  S  S9  1  0.3333  0.6667  0.9366  1.0
]