data_Sc2TcAg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   6.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TcAg
_chemical_formula_sum   'Sc2 Tc1 Ag1'
_cell_volume   74.3
_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
  Sc  Sc1  1  0.62  0.66  0.27  1.0
  Sc  Sc2  1  0.6  0.66  0.51  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0
  Ag  Ag0  1  0.96  0.0  0.39  1.0

data_Sc2TcAg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.31
_cell_length_b   3.31
_cell_length_c   6.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2TcAg
_chemical_formula_sum   'Sc2 Tc1 Ag1'
_cell_volume   74.3
_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
  Sc  Sc0  1  0.6  0.66  0.51  1.0
  Sc  Sc1  1  0.62  0.66  0.27  1.0
  Tc  Tc2  1  0.0  0.0  0.0  1.0
  Ag  Ag3  1  0.96  0.0  0.39  1.0

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