data_[Cs4Sc4Mn4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  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 [C2/m]
_cell_length_a [16.5616]
_cell_length_b [3.9528]
_cell_length_c [8.8431]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1543]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CsScMnS3]
_chemical_formula_sum '[Cs4 Sc4 Mn4 S12]'
_cell_volume [569.8409]
_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
[
  Cs  Cs0  4  0.1586  0.0000  0.0568  1
  Sc  Sc1  4  0.1656  0.0000  0.5656  1
  Mn  Mn2  4  0.0008  0.5000  0.7203  1
  S  S3  4  0.1488  0.5000  0.7423  1
  S  S4  4  0.1710  0.5000  0.3717  1
  S  S5  2  0.0000  0.0000  0.5000  1
  S  S6  2  0.0000  0.5000  0.0000  1
]