data_CuTc2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.68
_cell_length_b   4.28
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuTc2Ag
_chemical_formula_sum   'Cu1 Tc2 Ag1'
_cell_volume   59.53
_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
  Cu  Cu1  1  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.34  0.14  0.15  1.0
  Tc  Tc3  1  0.34  0.14  0.04  1.0
  Ag  Ag0  1  0.0  0.0  0.59  1.0

data_CuTc2Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   4.28
_cell_length_c   5.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuTc2Ag
_chemical_formula_sum   'Cu1 Tc2 Ag1'
_cell_volume   59.53
_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
  Cu  Cu0  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.34  0.14  0.04  1.0
  Tc  Tc2  1  0.34  0.14  0.15  1.0
  Ag  Ag3  1  0.0  0.0  0.59  1.0

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