data_MnTl2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.88
_cell_length_b   4.88
_cell_length_c   5.28
_cell_angle_alpha   99.59
_cell_angle_beta   99.59
_cell_angle_gamma   39.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTl2Ir
_chemical_formula_sum   'Mn1 Tl2 Ir1'
_cell_volume   78.44
_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
  Mn  Mn1  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.56  0.0  0.87  1.0
  Tl  Tl3  1  0.7  0.0  0.33  1.0
  Ir  Ir0  1  0.13  0.0  0.6  1.0

data_MnTl2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   4.88
_cell_length_c   5.28
_cell_angle_alpha   99.59
_cell_angle_beta   90.0
_cell_angle_gamma   109.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTl2Ir
_chemical_formula_sum   'Mn1 Tl2 Ir1'
_cell_volume   78.44
_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
  Mn  Mn0  1  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.3  0.67  1.0
  Tl  Tl2  1  0.0  0.44  0.13  1.0
  Ir  Ir3  1  0.0  0.87  0.4  1.0

Mn Tl Tl Ir