data_[K2Mg2Sc2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [P2_1/m]
_cell_length_a [8.5016]
_cell_length_b [3.9445]
_cell_length_c [9.6179]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0975]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [KMgScS3]
_chemical_formula_sum '[K2 Mg2 Sc2 S6]'
_cell_volume [304.7859]
_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
[
  K  K0  2  0.2160  0.2500  0.2303  1.0
  Mg  Mg1  2  0.0897  0.2500  0.6142  1.0
  Sc  Sc2  2  0.3347  0.7500  0.8749  1.0
  S  S3  2  0.1259  0.2500  0.8704  1.0
  S  S4  2  0.2108  0.7500  0.5463  1.0
  S  S5  2  0.4718  0.7500  0.1477  1.0
]