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 [P-1]
_cell_length_a [6.5324]
_cell_length_b [7.1998]
_cell_length_c [9.7425]
_cell_angle_alpha [110.1902]
_cell_angle_beta [98.1311]
_cell_angle_gamma [90.2911]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [MgTi2Tl2(PS5)2]
_chemical_formula_sum '[Mg1 Ti2 Tl2 P2 S10]'
_cell_volume [425.0169]
_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  0.0000  0.0000  0.0000  1
  Ti  Ti1  2  0.4990  0.7083  0.9975  1
  Tl  Tl2  2  0.2954  0.2895  0.5659  1
  P  P3  2  0.2803  0.8793  0.7387  1
  S  S4  2  0.1533  0.6948  0.8356  1
  S  S5  2  0.1542  0.1530  0.8353  1
  S  S6  2  0.2349  0.7780  0.5187  1
  S  S7  2  0.3564  0.5682  0.1486  1
  S  S8  2  0.4085  0.0790  0.1685  1
]