data_[Er2Sc4Tl6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Er  1.2400  1.7500  1.0300
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.7086]
_cell_length_b [11.6121]
_cell_length_c [7.8205]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6083]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ErSc2(TlS2)3]
_chemical_formula_sum '[Er2 Sc4 Tl6 S12]'
_cell_volume [583.8142]
_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
[
  Er  Er0  2  0.0000  0.0000  0.0000  1
  Sc  Sc1  4  0.0000  0.3334  0.0000  1
  Tl  Tl2  4  0.0000  0.1645  0.5000  1
  Tl  Tl3  2  0.0000  0.5000  0.5000  1
  S  S4  8  0.2361  0.1722  0.1919  1
  S  S5  4  0.2189  0.5000  0.1894  1
]