data_MnTlB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26
_cell_length_b   4.26
_cell_length_c   3.4
_cell_angle_alpha   107.34
_cell_angle_beta   107.34
_cell_angle_gamma   76.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTlB2
_chemical_formula_sum   'Mn1 Tl1 B2'
_cell_volume   55.46
_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  0.0  1.0
  Tl  Tl3  1  0.34  0.0  0.0  1.0
  B  B0  1  0.03  0.68  0.57  1.0
  B  B1  1  0.03  0.32  0.57  1.0

data_MnTlB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.4
_cell_length_b   4.26
_cell_length_c   4.26
_cell_angle_alpha   76.62
_cell_angle_beta   72.66
_cell_angle_gamma   72.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTlB2
_chemical_formula_sum   'Mn1 Tl1 B2'
_cell_volume   55.46
_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  0.66  0.0  1.0
  B  B2  1  0.57  0.97  0.32  1.0
  B  B3  1  0.57  0.97  0.68  1.0

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