data_[K4Gd4Mn4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Gd  1.2000  1.8000  1.0750
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [11.1349]
_cell_length_b [4.1906]
_cell_length_c [11.9979]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [KGdMnS3]
_chemical_formula_sum '[K4 Gd4 Mn4 S12]'
_cell_volume [559.8509]
_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  0.1626  0.7500  0.5012  1
  Gd  Gd1  4  0.0219  0.7500  0.1689  1
  Mn  Mn2  4  0.2422  0.7500  0.7886  1
  S  S3  4  0.0502  0.2500  0.3221  1
  S  S4  4  0.1063  0.7500  0.9405  1
  S  S5  4  0.2179  0.2500  0.6945  1
]