data_ZrSc2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   3.22
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   103.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2Ag
_chemical_formula_sum   'Zr1 Sc2 Ag1'
_cell_volume   87.96
_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
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.64  0.92  0.61  1.0
  Sc  Sc2  1  0.64  0.08  0.61  1.0
  Ag  Ag0  1  0.28  0.0  0.0  1.0

data_ZrSc2Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   103.36
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2Ag
_chemical_formula_sum   'Zr1 Sc2 Ag1'
_cell_volume   87.96
_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
  Zr  Zr0  1  0.0  0.0  0.0  1.0
  Sc  Sc1  1  0.61  0.64  0.08  1.0
  Sc  Sc2  1  0.61  0.64  0.92  1.0
  Ag  Ag3  1  0.0  0.28  0.0  1.0

Zr Sc Sc Ag