data_[Mg1Ti2Tl2P2S10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ti  1.5400  1.4000  0.8517
  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 [P1]
_cell_length_a [6.6210]
_cell_length_b [7.0667]
_cell_length_c [10.1445]
_cell_angle_alpha [109.8740]
_cell_angle_beta [103.4805]
_cell_angle_gamma [90.0939]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgTi2Tl2(PS5)2]
_chemical_formula_sum '[Mg1 Ti2 Tl2 P2 S10]'
_cell_volume [432.3848]
_cell_formula_units_Z [1]
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  1  0.9993  0.6373  0.9997  1.0
  Ti  Ti1  1  0.4995  0.7111  0.0012  1.0
  Ti  Ti2  1  0.5002  0.2770  0.0012  1.0
  Tl  Tl3  1  0.2869  0.2625  0.5490  1.0
  Tl  Tl4  1  0.7132  0.7101  0.4515  1.0
  P  P5  1  0.2843  0.8739  0.7370  1.0
  P  P6  1  0.7152  0.1320  0.2659  1.0
  S  S7  1  0.1647  0.1446  0.8185  1.0
  S  S8  1  0.1706  0.6473  0.8024  1.0
  S  S9  1  0.2340  0.7679  0.5220  1.0
  S  S10  1  0.3291  0.5580  0.1288  1.0
  S  S11  1  0.4042  0.0700  0.1527  1.0
  S  S12  1  0.5955  0.9230  0.8501  1.0
  S  S13  1  0.6691  0.4323  0.8723  1.0
  S  S14  1  0.7668  0.2316  0.4811  1.0
  S  S15  1  0.8280  0.8412  0.1970  1.0
  S  S16  1  0.8344  0.3264  0.1869  1.0
]