data_[K6Pm4Sc2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Pm  1.1300  1.8500  1.1100
  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 [7.0336]
_cell_length_b [12.1851]
_cell_length_c [7.7352]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.7018]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [K3Pm2ScS6]
_chemical_formula_sum '[K6 Pm4 Sc2 S12]'
_cell_volume [631.5618]
_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  4  0.0000  0.1684  0.5000  1
  K  K1  2  0.0000  0.5000  0.5000  1
  Pm  Pm2  4  0.0000  0.3335  0.0000  1
  Sc  Sc3  2  0.0000  0.0000  0.0000  1
  S  S4  8  0.2247  0.1576  0.2012  1
  S  S5  4  0.2477  0.0000  0.7990  1
]