data_MgTl2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46
_cell_length_b   4.26
_cell_length_c   6.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTl2Si
_chemical_formula_sum   'Mg1 Tl2 Si1'
_cell_volume   97.31
_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  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.73  0.13  0.91  1.0
  Tl  Tl3  1  0.73  0.13  0.7  1.0
  Si  Si1  1  0.0  0.0  0.3  1.0

data_MgTl2Si
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   4.26
_cell_length_c   6.6
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTl2Si
_chemical_formula_sum   'Mg1 Tl2 Si1'
_cell_volume   97.31
_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  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.73  0.13  0.7  1.0
  Tl  Tl2  1  0.73  0.13  0.91  1.0
  Si  Si3  1  0.0  0.0  0.3  1.0

Mg Tl Tl Si
Mg Tl Tl Si 0 1 - o - 0 3 o o o 1 2 o o o 