data_Mg2TiTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   9.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TiTl
_chemical_formula_sum   'Mg2 Ti1 Tl1'
_cell_volume   88.05
_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  0.01  1.0
  Mg  Mg1  1  0.77  0.0  0.27  1.0
  Ti  Ti2  1  0.0  0.0  0.94  1.0
  Tl  Tl3  1  0.77  0.0  0.54  1.0

data_Mg2TiTl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.08
_cell_length_b   3.08
_cell_length_c   9.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2TiTl
_chemical_formula_sum   'Mg2 Ti1 Tl1'
_cell_volume   88.05
_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  0.01  1.0
  Mg  Mg1  1  0.77  0.0  0.27  1.0
  Ti  Ti2  1  0.0  0.0  0.94  1.0
  Tl  Tl3  1  0.77  0.0  0.54  1.0

Mg Mg Ti Tl
Mg Mg Ti Tl 0 2 o o - 0 1 - o o 1 1 o + o 1 1 + o o 1 3 o o o 3 3 o + o 3 3 + o o 