data_[Mg2Tl2P2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Tl  1.6200  1.9000  1.3325
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.1598]
_cell_length_b [6.6552]
_cell_length_c [8.5841]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5111]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MgTlPS4]
_chemical_formula_sum '[Mg2 Tl2 P2 S8]'
_cell_volume [335.5932]
_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  0.2337  0.2500  0.5516  1.0
  Tl  Tl1  2  0.2361  0.2500  0.0655  1.0
  P  P2  2  0.2197  0.7500  0.3353  1.0
  S  S3  4  0.0016  0.0077  0.7016  1.0
  S  S4  2  0.4099  0.7500  0.1776  1.0
  S  S5  2  0.4337  0.7500  0.5682  1.0
]