data_[Pr8Sm4Mn4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Sm  1.1700  1.8500  1.2290
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9649]
_cell_length_b [16.7565]
_cell_length_c [12.1059]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Pr2SmMnS5]
_chemical_formula_sum '[Pr8 Sm4 Mn4 S20]'
_cell_volume [804.2845]
_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
[
  Pr  Pr0  4  0.0000  0.1180  0.6912  1.0
  Pr  Pr1  4  0.0000  0.1231  0.3450  1.0
  Sm  Sm2  4  0.0000  0.1822  0.0267  1.0
  Mn  Mn3  4  0.0000  0.4518  0.4252  1.0
  S  S4  4  0.0000  0.0138  0.0166  1.0
  S  S5  4  0.0000  0.3000  0.6894  1.0
  S  S6  4  0.0000  0.3161  0.3596  1.0
  S  S7  4  0.0000  0.3462  0.0175  1.0
  S  S8  4  0.0000  0.4923  0.7529  1.0
]