data_[Tm12Sb6As2S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Sb  2.0500  1.4500  0.8300
  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 [7.1304]
_cell_length_b [12.3471]
_cell_length_c [7.1990]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2042]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tm6Sb3AsS2]
_chemical_formula_sum '[Tm12 Sb6 As2 S4]'
_cell_volume [598.5257]
_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  8  0.2430  0.1672  0.2291  1.0
  Tm  Tm1  4  0.2408  0.5000  0.2272  1.0
  Sb  Sb2  4  0.0000  0.1659  0.5000  1.0
  Sb  Sb3  2  0.0000  0.5000  0.5000  1.0
  As  As4  2  0.0000  0.0000  0.0000  1.0
  S  S5  4  0.0000  0.3335  0.0000  1.0
]