data_MgZrTl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   3.2
_cell_angle_alpha   101.81
_cell_angle_beta   101.81
_cell_angle_gamma   112.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrTl2
_chemical_formula_sum   'Mg1 Zr1 Tl2'
_cell_volume   96.97
_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
  Zr  Zr3  1  0.31  0.0  0.0  1.0
  Tl  Tl1  1  0.07  0.46  0.49  1.0
  Tl  Tl2  1  0.07  0.54  0.49  1.0

data_MgZrTl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   5.93
_cell_length_c   5.93
_cell_angle_alpha   112.21
_cell_angle_beta   101.81
_cell_angle_gamma   101.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgZrTl2
_chemical_formula_sum   'Mg1 Zr1 Tl2'
_cell_volume   96.97
_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
  Zr  Zr1  1  -0.0  0.31  0.0  1.0
  Tl  Tl2  1  0.49  0.07  0.54  1.0
  Tl  Tl3  1  0.49  0.07  0.46  1.0

Mg Zr Tl Tl