data_[Sm12As2C4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  As  2.1800  1.1500  0.6600
  C  2.5500  0.7000  0.3000
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.3173]
_cell_length_b [3.9218]
_cell_length_c [8.0451]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8800]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm6AsC2S3]
_chemical_formula_sum '[Sm12 As2 C4 S6]'
_cell_volume [530.4262]
_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
[
  Sm  Sm0  4  0.0147  0.0000  0.2618  1.0
  Sm  Sm1  4  0.1711  0.5000  0.1162  1.0
  Sm  Sm2  4  0.1758  0.5000  0.5656  1.0
  As  As3  2  0.0000  0.5000  0.0000  1.0
  C  C4  4  0.1695  0.0000  0.3372  1.0
  S  S5  4  0.1632  0.0000  0.8325  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]