data_Ba2TaAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.61
_cell_length_b   3.61
_cell_length_c   11.26
_cell_angle_alpha   96.75
_cell_angle_beta   96.75
_cell_angle_gamma   56.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TaAg
_chemical_formula_sum   'Ba2 Ta1 Ag1'
_cell_volume   122.03
_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  0.36  0.0  0.8  1.0
  Ba  Ba2  1  0.48  0.0  0.36  1.0
  Ta  Ta3  1  0.42  0.0  0.58  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0

data_Ba2TaAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.44
_cell_length_b   3.61
_cell_length_c   11.26
_cell_angle_alpha   96.75
_cell_angle_beta   90.0
_cell_angle_gamma   118.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2TaAg
_chemical_formula_sum   'Ba2 Ta1 Ag1'
_cell_volume   122.03
_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  0.52  0.64  1.0
  Ba  Ba1  1  0.0  0.64  0.2  1.0
  Ta  Ta2  1  0.0  0.58  0.42  1.0
  Ag  Ag3  1  0.0  0.0  0.0  1.0

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