data_BaTcPb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   6.94
_cell_angle_alpha   113.09
_cell_angle_beta   113.09
_cell_angle_gamma   46.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTcPb2
_chemical_formula_sum   'Ba1 Tc1 Pb2'
_cell_volume   126.28
_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
  Ba  Ba0  1  0.94  0.0  0.73  1.0
  Tc  Tc3  1  0.03  0.0  0.25  1.0
  Pb  Pb1  1  0.83  0.0  0.76  1.0
  Pb  Pb2  1  0.12  0.0  0.95  1.0

data_BaTcPb2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.14
_cell_length_b   5.28
_cell_length_c   6.88
_cell_angle_alpha   68.1
_cell_angle_beta   72.48
_cell_angle_gamma   66.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTcPb2
_chemical_formula_sum   'Ba1 Tc1 Pb2'
_cell_volume   126.28
_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
  Ba  Ba0  1  0.0  0.22  0.73  1.0
  Tc  Tc1  1  0.0  0.78  0.25  1.0
  Pb  Pb2  1  0.0  0.07  0.76  1.0
  Pb  Pb3  1  0.0  0.17  0.95  1.0

Ba Tc Pb Pb
Ba Tc Pb Pb 0 2 o o o 0 3 + o o 1 3 o o - 2 3 + o o 