data_[Mg4Sc4Ti4S16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
  Ti  1.5400  1.4000  0.8517
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Imma]
_cell_length_a [7.3503]
_cell_length_b [7.5265]
_cell_length_c [10.5394]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [74]
_chemical_formula_structural [MgScTiS4]
_chemical_formula_sum '[Mg4 Sc4 Ti4 S16]'
_cell_volume [583.0590]
_cell_formula_units_Z [4]
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  4  0.0000  0.2500  0.8738  1
  Sc  Sc1  4  0.0000  0.0000  0.5000  1
  Ti  Ti2  4  0.2500  0.2500  0.2500  1
  S  S3  8  0.0000  0.0220  0.2539  1
  S  S4  8  0.2376  0.2500  0.4861  1
]