data_MnTl2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.98
_cell_length_b   5.57
_cell_length_c   5.57
_cell_angle_alpha   43.16
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTl2Ir
_chemical_formula_sum   'Mn1 Tl2 Ir1'
_cell_volume   84.32
_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  0.06  1.0
  Tl  Tl2  1  0.99  0.0  0.12  1.0
  Tl  Tl3  1  0.0  0.0  0.16  1.0
  Ir  Ir0  1  0.99  0.0  0.54  1.0

data_MnTl2Ir
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.1
_cell_length_b   3.98
_cell_length_c   5.57
_cell_angle_alpha   90.0
_cell_angle_beta   111.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   MnTl2Ir
_chemical_formula_sum   'Mn1 Tl2 Ir1'
_cell_volume   84.32
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.06  0.0  0.06  1.0
  Tl  Tl1  1  0.12  0.0  0.12  1.0
  Tl  Tl2  1  0.16  0.0  0.16  1.0
  Ir  Ir3  1  0.54  0.0  0.54  1.0

Mn Tl Tl Ir
Mn Tl Tl Ir 0 1 - o o 1 2 + o o 1 3 o o o 2 3 - o o 