data_[Mg2Sc10S12]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.3825]
_cell_length_b [11.0941]
_cell_length_c [6.3932]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4200]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MgSc5S6]
_chemical_formula_sum '[Mg2 Sc10 S12]'
_cell_volume [426.9399]
_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  0.0000  0.0000  1
  Sc  Sc1  4  0.0000  0.1668  0.5000  1
  Sc  Sc2  4  0.0000  0.3327  0.0000  1
  Sc  Sc3  2  0.0000  0.5000  0.5000  1
  S  S4  8  0.2462  0.1636  0.2481  1
  S  S5  4  0.2446  0.0000  0.7555  1
]