data_Tl2AgB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.67
_cell_length_b   3.67
_cell_length_c   7.62
_cell_angle_alpha   104.61
_cell_angle_beta   104.61
_cell_angle_gamma   60.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2AgB
_chemical_formula_sum   'Tl2 Ag1 B1'
_cell_volume   85.65
_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
  Tl  Tl2  1  0.19  0.0  0.46  1.0
  Tl  Tl3  1  0.9  0.0  0.83  1.0
  Ag  Ag0  1  0.04  0.0  0.65  1.0
  B  B1  1  0.0  0.0  0.0  1.0

data_Tl2AgB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.67
_cell_length_b   3.67
_cell_length_c   7.58
_cell_angle_alpha   91.08
_cell_angle_beta   103.29
_cell_angle_gamma   119.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tl2AgB
_chemical_formula_sum   'Tl2 Ag1 B1'
_cell_volume   85.65
_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
  Tl  Tl0  1  0.07  0.0  0.17  1.0
  Tl  Tl1  1  0.73  0.0  0.54  1.0
  Ag  Ag2  1  0.4  0.0  0.35  1.0
  B  B3  1  0.0  0.0  0.0  1.0

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