data_[Tm12Te6P4S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Te  2.1000  1.4000  1.2933
  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 [18.1267]
_cell_length_b [4.0475]
_cell_length_c [8.3466]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0167]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm6Te3P2S]
_chemical_formula_sum '[Tm12 Te6 P4 S2]'
_cell_volume [588.6017]
_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
[
  Tm  Tm0  4  0.0107  0.0000  0.2267  1.0
  Tm  Tm1  4  0.1584  0.5000  0.1088  1.0
  Tm  Tm2  4  0.1764  0.5000  0.5589  1.0
  Te  Te3  4  0.1656  0.0000  0.8334  1.0
  Te  Te4  2  0.0000  0.5000  0.5000  1.0
  P  P5  4  0.1664  0.0000  0.3321  1.0
  S  S6  2  0.0000  0.5000  0.0000  1.0
]