data_[Sc2Tl2Cu2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Tl  1.6200  1.9000  1.3325
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [8.5713]
_cell_length_b [3.7674]
_cell_length_c [9.1693]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.7206]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [ScTlCuS3]
_chemical_formula_sum '[Sc2 Tl2 Cu2 S6]'
_cell_volume [276.9370]
_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
[
  Sc  Sc0  2  0.3270  0.2500  0.8562  1.0
  Tl  Tl1  2  0.2113  0.7500  0.2265  1.0
  Cu  Cu2  2  0.0843  0.7500  0.6018  1.0
  S  S3  2  0.1216  0.7500  0.8633  1.0
  S  S4  2  0.2017  0.2500  0.5416  1.0
  S  S5  2  0.4683  0.2500  0.1537  1.0
]