data_TaFe2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   3.92
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   97.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFe2Ag
_chemical_formula_sum   'Ta1 Fe2 Ag1'
_cell_volume   58.97
_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  Ta3  1  0.27  0.96  0.55  1.0
  Fe  Fe1  1  0.15  0.96  0.16  1.0
  Fe  Fe2  1  0.1  0.0  0.29  1.0
  Ag  Ag0  1  0.86  0.0  0.19  1.0

data_TaFe2Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   3.92
_cell_length_c   5.51
_cell_angle_alpha   90.0
_cell_angle_beta   97.91
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaFe2Ag
_chemical_formula_sum   'Ta1 Fe2 Ag1'
_cell_volume   58.97
_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  0.27  0.96  0.55  1.0
  Fe  Fe1  1  0.1  0.0  0.29  1.0
  Fe  Fe2  1  0.15  0.96  0.16  1.0
  Ag  Ag3  1  0.86  0.0  0.19  1.0

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