data_[Tm28Sn4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Sn  1.9600  1.4500  0.8300
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.8696]
_cell_length_b [12.8013]
_cell_length_c [23.0337]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Tm7SnS5]
_chemical_formula_sum '[Tm28 Sn4 S20]'
_cell_volume [1140.9875]
_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
[
  Tm  Tm0  8  0.0000  0.1375  0.5356  1
  Tm  Tm1  8  0.0000  0.3238  0.1731  1
  Tm  Tm2  8  0.0000  0.4048  0.6129  1
  Tm  Tm3  4  0.0000  0.0130  0.2500  1
  Sn  Sn4  4  0.0000  0.3048  0.7500  1
  S  S5  8  0.0000  0.0443  0.6387  1
  S  S6  8  0.0000  0.2264  0.0703  1
  S  S7  4  0.0000  0.5000  0.0000  1
]