data_[Tm1Tl2In1S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tm  1.2500  1.7500  1.0950
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [6.8508]
_cell_length_b [3.9344]
_cell_length_c [7.8869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.2178]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [TmTl2InS4]
_chemical_formula_sum '[Tm1 Tl2 In1 S4]'
_cell_volume [203.0545]
_cell_formula_units_Z [1]
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  1  0.5000  0.0000  0.5000  1
  Tl  Tl1  1  0.0000  0.0000  0.0000  1
  Tl  Tl2  1  0.5000  0.5000  0.0000  1
  In  In3  1  0.0000  0.5000  0.5000  1
  S  S4  2  0.2255  0.0000  0.6926  1
  S  S5  2  0.2677  0.5000  0.3028  1
]