data_[Sr8Tm4Mn4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Tm  1.2500  1.7500  1.0950
  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 [3.9840]
_cell_length_b [17.4973]
_cell_length_c [12.3255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Sr2TmMnS5]
_chemical_formula_sum '[Sr8 Tm4 Mn4 S20]'
_cell_volume [859.2037]
_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  0.1204  0.6854  1.0
  Sr  Sr1  4  0.0000  0.1246  0.3308  1.0
  Tm  Tm2  4  0.0000  0.2021  0.0287  1.0
  Mn  Mn3  4  0.0000  0.4443  0.4308  1.0
  S  S4  4  0.0000  0.0404  0.0228  1.0
  S  S5  4  0.0000  0.2983  0.6738  1.0
  S  S6  4  0.0000  0.3172  0.3745  1.0
  S  S7  4  0.0000  0.3503  0.0088  1.0
  S  S8  4  0.0000  0.4999  0.2684  1.0
]