data_[Sr8Sm4Ge4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Sm  1.1700  1.8500  1.2290
  Ge  2.0100  1.2500  0.7700
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.2369]
_cell_length_b [17.7372]
_cell_length_c [12.1135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sr2SmGeS5]
_chemical_formula_sum '[Sr8 Sm4 Ge4 S20]'
_cell_volume [910.3409]
_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
[
  Sr  Sr0  4  0.0000  0.1158  0.6831  1.0
  Sr  Sr1  4  0.0000  0.1217  0.3280  1.0
  Sm  Sm2  4  0.0000  0.2068  0.0271  1.0
  Ge  Ge3  4  0.0000  0.4480  0.4398  1.0
  S  S4  4  0.0000  0.0404  0.0226  1.0
  S  S5  4  0.0000  0.2953  0.6765  1.0
  S  S6  4  0.0000  0.3217  0.3696  1.0
  S  S7  4  0.0000  0.3572  0.0073  1.0
  S  S8  4  0.0000  0.4980  0.7700  1.0
]