data_[Mg2Pa2Tl2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Pa  1.5000  1.8000  1.0400
  Tl  1.6200  1.9000  1.3325
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.7358]
_cell_length_b [6.7173]
_cell_length_c [8.6073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.8980]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MgPaTlS4]
_chemical_formula_sum '[Mg2 Pa2 Tl2 S8]'
_cell_volume [382.4255]
_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
[
  Mg  Mg0  2  0.1295  0.7500  0.3158  1
  Pa  Pa1  2  0.3189  0.2500  0.5474  1
  Tl  Tl2  2  0.3539  0.7500  0.9025  1
  S  S3  4  0.3871  0.0061  0.3087  1
  S  S4  2  0.0642  0.7500  0.5855  1
  S  S5  2  0.2130  0.2500  0.8236  1
]