data_Mg2ZrTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   5.76
_cell_angle_alpha   99.95
_cell_angle_beta   99.95
_cell_angle_gamma   34.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZrTl
_chemical_formula_sum   'Mg2 Zr1 Tl1'
_cell_volume   92.94
_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  0.03  0.0  0.05  1.0
  Mg  Mg1  1  0.54  0.0  0.34  1.0
  Zr  Zr3  1  0.8  0.0  0.2  1.0
  Tl  Tl2  1  0.58  0.0  0.9  1.0

data_Mg2ZrTl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   5.41
_cell_length_c   5.76
_cell_angle_alpha   99.95
_cell_angle_beta   90.0
_cell_angle_gamma   107.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2ZrTl
_chemical_formula_sum   'Mg2 Zr1 Tl1'
_cell_volume   92.94
_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  0.46  0.66  1.0
  Mg  Mg1  1  0.0  0.97  0.95  1.0
  Zr  Zr2  1  0.0  0.2  0.8  1.0
  Tl  Tl3  1  0.0  0.42  0.1  1.0

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