data_[Mg1Tl6Si2O7]
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
  Si  1.9000  1.1000  0.5400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3112]
_cell_length_b [8.7047]
_cell_length_c [8.7694]
_cell_angle_alpha [62.8280]
_cell_angle_beta [88.0735]
_cell_angle_gamma [89.2171]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [MgTl6Si2O7]
_chemical_formula_sum '[Mg1 Tl6 Si2 O7]'
_cell_volume [360.4823]
_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  0.7044  0.4691  0.4408  1
  Tl  Tl1  1  0.1858  0.3920  0.8766  1
  Tl  Tl2  1  0.2091  0.9181  0.7063  1
  Tl  Tl3  1  0.2156  0.7800  0.3410  1
  Tl  Tl4  1  0.7137  0.1180  0.2992  1
  Tl  Tl5  1  0.7209  0.1054  0.7466  1
  Tl  Tl6  1  0.7523  0.6393  0.0436  1
  Si  Si7  1  0.1674  0.3481  0.3442  1
  Si  Si8  1  0.6770  0.6975  0.6436  1
  O  O9  1  0.1315  0.4512  0.1368  1
  O  O10  1  0.2590  0.1472  0.4125  1
  O  O11  1  0.3478  0.4539  0.4138  1
  O  O12  1  0.3626  0.6968  0.6424  1
  O  O13  1  0.7688  0.8931  0.6101  1
  O  O14  1  0.7722  0.5487  0.8297  1
  O  O15  1  0.7857  0.6581  0.4867  1
]