data_[Y4Mg4Tl4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.0748]
_cell_length_b [14.2584]
_cell_length_c [10.8175]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [YMgTlS3]
_chemical_formula_sum '[Y4 Mg4 Tl4 S12]'
_cell_volume [628.5020]
_cell_formula_units_Z [4]
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
[
  Y  Y0  4  0.0000  0.0000  0.0000  1
  Mg  Mg1  4  0.0000  0.4628  0.7500  1
  Tl  Tl2  4  0.0000  0.2545  0.2500  1
  S  S3  8  0.0000  0.3778  0.5589  1
  S  S4  4  0.0000  0.0603  0.7500  1
]