data_[Tm12Si2As4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Si  1.9000  1.1000  0.5400
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.2366]
_cell_length_b [3.9817]
_cell_length_c [7.9288]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.7253]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm6SiAs2S3]
_chemical_formula_sum '[Tm12 Si2 As4 S6]'
_cell_volume [530.7954]
_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  0.0006  0.0000  0.7559  1.0
  Tm  Tm1  4  0.1642  0.5000  0.0804  1.0
  Tm  Tm2  4  0.1663  0.5000  0.5838  1.0
  Si  Si3  2  0.0000  0.5000  0.0000  1.0
  As  As4  4  0.1671  0.0000  0.3344  1.0
  S  S5  4  0.1682  0.0000  0.8325  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]