data_[K2Sm4B4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Sm  1.1700  1.8500  1.2290
  B  2.0400  0.8500  0.4100
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0292]
_cell_length_b [9.4769]
_cell_length_c [8.4596]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.4425]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [KSm2(BS3)2]
_chemical_formula_sum '[K2 Sm4 B4 S12]'
_cell_volume [562.5229]
_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  0.0000  0.5000  0.0000  1
  Sm  Sm1  4  0.0000  0.2481  0.5000  1
  B  B2  4  0.2389  0.0000  0.3412  1
  S  S3  8  0.2346  0.1690  0.2421  1
  S  S4  4  0.2454  0.5000  0.4380  1
]