data_[Sm12Ge4P2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Ge  2.0100  1.2500  0.7700
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.9265]
_cell_length_b [4.1245]
_cell_length_c [8.2360]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9910]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sm6Ge2PS3]
_chemical_formula_sum '[Sm12 Ge4 P2 S6]'
_cell_volume [593.3716]
_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  0.0009  0.0000  0.2450  1.0
  Sm  Sm1  4  0.1648  0.5000  0.0826  1.0
  Sm  Sm2  4  0.1660  0.5000  0.5834  1.0
  Ge  Ge3  4  0.1664  0.0000  0.3323  1.0
  P  P4  2  0.0000  0.5000  0.0000  1.0
  S  S5  4  0.1658  0.0000  0.8340  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]