data_MnTlIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.22
_cell_length_b   7.22
_cell_length_c   7.22
_cell_angle_alpha   155.04
_cell_angle_beta   141.73
_cell_angle_gamma   46.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTlIn2
_chemical_formula_sum   'Mn1 Tl1 In2'
_cell_volume   98.0
_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  Mn2  1  0.0  0.0  0.57  1.0
  Tl  Tl3  1  0.0  0.37  0.51  1.0
  In  In0  1  0.0  0.0  0.27  1.0
  In  In1  1  0.56  0.0  0.2  1.0

data_MnTlIn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.73
_cell_length_c   7.22
_cell_angle_alpha   109.13
_cell_angle_beta   102.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTlIn2
_chemical_formula_sum   'Mn1 Tl1 In2'
_cell_volume   98.0
_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  0.57  0.57  1.0
  Tl  Tl1  1  0.63  0.14  0.14  1.0
  In  In2  1  0.0  0.2  0.64  1.0
  In  In3  1  0.0  0.27  0.27  1.0

Mn Tl In In
Mn Tl In In 0 3 - o o 0 2 o o o 1 2 o o o 