data_[Tm12As2P6S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  As  2.1800  1.1500  0.6600
  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 [17.1398]
_cell_length_b [3.9422]
_cell_length_c [7.8860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3530]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm6AsP3S2]
_chemical_formula_sum '[Tm12 As2 P6 S4]'
_cell_volume [518.4349]
_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  0.0013  0.0000  0.7453  1.0
  Tm  Tm1  4  0.1646  0.5000  0.5884  1.0
  Tm  Tm2  4  0.1687  0.5000  0.0783  1.0
  As  As3  2  0.0000  0.5000  0.0000  1.0
  P  P4  4  0.1673  0.0000  0.8318  1.0
  P  P5  2  0.0000  0.5000  0.5000  1.0
  S  S6  4  0.1683  0.0000  0.3362  1.0
]