data_MnNb2Tl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   3.91
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   97.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNb2Tl
_chemical_formula_sum   'Mn1 Nb2 Tl1'
_cell_volume   70.22
_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
  Nb  Nb1  1  0.12  0.95  0.22  1.0
  Nb  Nb2  1  0.17  0.95  0.69  1.0
  Tl  Tl3  1  0.62  0.0  0.95  1.0

data_MnNb2Tl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   3.91
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   97.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNb2Tl
_chemical_formula_sum   'Mn1 Nb2 Tl1'
_cell_volume   70.22
_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
  Nb  Nb1  1  0.12  0.95  0.22  1.0
  Nb  Nb2  1  0.17  0.95  0.69  1.0
  Tl  Tl3  1  0.62  0.0  0.95  1.0

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