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 [Pnma]
_cell_length_a [10.8499]
_cell_length_b [4.0763]
_cell_length_c [14.0805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [YMgTlS3]
_chemical_formula_sum '[Y4 Mg4 Tl4 S12]'
_cell_volume [622.7451]
_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  0.0130  0.2500  0.7410  1
  Mg  Mg1  4  0.2364  0.2500  0.2081  1
  Tl  Tl2  4  0.2218  0.7500  0.9916  1
  S  S3  4  0.0394  0.2500  0.1310  1
  S  S4  4  0.0750  0.7500  0.6203  1
  S  S5  4  0.2390  0.7500  0.3078  1
]