data_[Tm8Zr4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Zr  1.3300  1.5500  0.8600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [5.1772]
_cell_length_b [12.9196]
_cell_length_c [12.7012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Tm2ZrS5]
_chemical_formula_sum '[Tm8 Zr4 S20]'
_cell_volume [849.5575]
_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  0.1460  0.5592  1
  Zr  Zr1  4  0.0000  0.1943  0.2500  1
  S  S2  8  0.0000  0.0483  0.1229  1
  S  S3  8  0.0000  0.3119  0.0786  1
  S  S4  4  0.0000  0.2553  0.7500  1
]