data_[K4Sc4Mn4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sc  1.3600  1.6000  0.8850
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8758]
_cell_length_b [14.3583]
_cell_length_c [10.1757]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [KScMnS3]
_chemical_formula_sum '[K4 Sc4 Mn4 S12]'
_cell_volume [566.2822]
_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
[
  K  K0  4  0.0000  0.2584  0.2500  1.0
  Sc  Sc1  4  0.0000  0.0000  0.0000  1.0
  Mn  Mn2  4  0.0000  0.4621  0.7500  1.0
  S  S3  8  0.0000  0.3815  0.5528  1.0
  S  S4  4  0.0000  0.0604  0.7500  1.0
]