data_[Ca2Sm6Y4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sm  1.1700  1.8500  1.2290
  Y  1.2200  1.8000  1.0400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.8690]
_cell_length_b [11.9067]
_cell_length_c [6.9141]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2309]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaSm3(YS3)2]
_chemical_formula_sum '[Ca2 Sm6 Y4 S12]'
_cell_volume [533.9282]
_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
[
  Ca  Ca0  2  0.0000  0.0000  0.0000  1
  Sm  Sm1  4  0.0000  0.1651  0.5000  1
  Sm  Sm2  2  0.0000  0.5000  0.5000  1
  Y  Y3  4  0.0000  0.3331  0.0000  1
  S  S4  8  0.2480  0.1671  0.2431  1
  S  S5  4  0.2461  0.5000  0.2397  1
]