data_ZrSc2Ag
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.03
_cell_length_b   6.03
_cell_length_c   6.03
_cell_angle_alpha   147.06
_cell_angle_beta   131.72
_cell_angle_gamma   59.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2Ag
_chemical_formula_sum   'Zr1 Sc2 Ag1'
_cell_volume   88.07
_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  0.03  1.0
  Sc  Sc1  1  0.0  0.0  0.25  1.0
  Sc  Sc2  1  0.0  0.46  0.59  1.0
  Ag  Ag0  1  0.71  0.0  0.59  1.0

data_ZrSc2Ag
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   4.93
_cell_length_c   6.03
_cell_angle_alpha   114.14
_cell_angle_beta   106.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2Ag
_chemical_formula_sum   'Zr1 Sc2 Ag1'
_cell_volume   88.07
_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  0.97  0.97  0.97  1.0
  Sc  Sc1  1  0.41  0.88  0.88  1.0
  Sc  Sc2  1  0.75  0.75  0.75  1.0
  Ag  Ag3  1  0.12  0.41  0.12  1.0

Zr Sc Sc Ag