data_TaTl2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68
_cell_length_b   5.67
_cell_length_c   5.67
_cell_angle_alpha   43.01
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTl2B
_chemical_formula_sum   'Ta1 Tl2 B1'
_cell_volume   80.6
_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
  Ta  Ta1  1  0.84  0.0  0.04  1.0
  Tl  Tl2  1  0.0  0.0  0.18  1.0
  Tl  Tl3  1  0.84  0.0  0.96  1.0
  B  B0  1  0.0  0.0  0.24  1.0

data_TaTl2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   4.16
_cell_length_c   5.67
_cell_angle_alpha   111.51
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaTl2B
_chemical_formula_sum   'Ta1 Tl2 B1'
_cell_volume   80.6
_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
  Ta  Ta0  1  0.16  0.04  0.04  1.0
  Tl  Tl1  1  0.0  0.18  0.18  1.0
  Tl  Tl2  1  0.16  0.96  0.96  1.0
  B  B3  1  0.0  0.24  0.24  1.0

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