data_MgTl2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76
_cell_length_b   5.76
_cell_length_c   3.29
_cell_angle_alpha   106.08
_cell_angle_beta   106.08
_cell_angle_gamma   115.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTl2Ir
_chemical_formula_sum   'Mg1 Tl2 Ir1'
_cell_volume   84.8
_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  Mg1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.55  0.43  0.0  1.0
  Tl  Tl3  1  0.55  0.57  0.0  1.0
  Ir  Ir0  1  0.09  0.0  0.0  1.0

data_MgTl2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   5.3
_cell_length_c   5.76
_cell_angle_alpha   117.05
_cell_angle_beta   106.08
_cell_angle_gamma   91.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTl2Ir
_chemical_formula_sum   'Mg1 Tl2 Ir1'
_cell_volume   84.8
_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  0.43  0.43  0.97  1.0
  Tl  Tl2  1  0.57  0.57  0.12  1.0
  Ir  Ir3  1  -0.0  0.0  0.09  1.0

Mg Tl Tl Ir
Mg Tl Tl Ir 0 3 o o o 1 2 o o o 