data_Mn2TlB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   2.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   108.16
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2TlB
_chemical_formula_sum   'Mn2 Tl1 B1'
_cell_volume   56.57
_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  0.34  0.85  0.43  1.0
  Mn  Mn2  1  0.34  0.15  0.43  1.0
  Tl  Tl3  1  0.68  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Mn2TlB
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.56
_cell_length_c   4.56
_cell_angle_alpha   108.16
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2TlB
_chemical_formula_sum   'Mn2 Tl1 B1'
_cell_volume   56.57
_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  0.43  0.34  0.15  1.0
  Mn  Mn1  1  0.43  0.34  0.85  1.0
  Tl  Tl2  1  0.0  0.68  0.0  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Mn Mn Tl B
Mn Mn Tl B 0 1 o + o 2 3 + o o 