data_[Mg2Ti12Ag2S24]
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
  Ag  1.9300  1.6000  1.0867
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [14.0299]
_cell_length_b [10.2826]
_cell_length_c [5.9622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.8125]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [MgTi6AgS12]
_chemical_formula_sum '[Mg2 Ti12 Ag2 S24]'
_cell_volume [780.7193]
_cell_formula_units_Z [2]
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  2  0.0000  0.3263  0.5000  1.0
  Ti  Ti1  4  0.2428  0.8347  0.2469  1.0
  Ti  Ti2  4  0.2472  0.0003  0.7562  1.0
  Ti  Ti3  4  0.2490  0.1667  0.2502  1.0
  Ag  Ag4  2  0.0000  0.5135  0.0000  1.0
  S  S5  4  0.1352  0.3313  0.9635  1.0
  S  S6  4  0.1357  0.1673  0.4722  1.0
  S  S7  4  0.1360  0.4999  0.4760  1.0
  S  S8  4  0.1364  0.0014  0.9728  1.0
  S  S9  4  0.1381  0.6707  0.9679  1.0
  S  S10  4  0.1383  0.8340  0.4779  1.0
]