data_[Tm12Si4As2S6]
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 [17.2918]
_cell_length_b [3.9813]
_cell_length_c [7.9549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.9362]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm6Si2AsS3]
_chemical_formula_sum '[Tm12 Si4 As2 S6]'
_cell_volume [533.7471]
_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  0.0028  0.0000  0.2520  1.0
  Tm  Tm1  4  0.1673  0.5000  0.0890  1.0
  Tm  Tm2  4  0.1674  0.5000  0.5815  1.0
  Si  Si3  4  0.1669  0.0000  0.3336  1.0
  As  As4  2  0.0000  0.5000  0.0000  1.0
  S  S5  4  0.1650  0.0000  0.8345  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]