data_Ba2TcAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.46
_cell_length_b   4.06
_cell_length_c   8.71
_cell_angle_alpha   90.0
_cell_angle_beta   91.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TcAg
_chemical_formula_sum   'Ba2 Tc1 Ag1'
_cell_volume   122.09
_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  Ba1  1  0.59  0.03  0.68  1.0
  Ba  Ba2  1  0.64  0.03  0.03  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.88  0.0  0.35  1.0

data_Ba2TcAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.46
_cell_length_b   4.06
_cell_length_c   8.71
_cell_angle_alpha   90.0
_cell_angle_beta   91.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TcAg
_chemical_formula_sum   'Ba2 Tc1 Ag1'
_cell_volume   122.09
_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  0.59  0.03  0.68  1.0
  Ba  Ba1  1  0.64  0.03  0.03  1.0
  Tc  Tc2  1  0.0  0.0  0.0  1.0
  Ag  Ag3  1  0.88  0.0  0.35  1.0

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