data_Zr2ScZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   5.23
_cell_angle_alpha   113.78
_cell_angle_beta   113.78
_cell_angle_gamma   32.88
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ScZn
_chemical_formula_sum   'Zr2 Sc1 Zn1'
_cell_volume   84.58
_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  Zr2  1  0.14  0.0  0.6  1.0
  Zr  Zr3  1  0.06  0.0  0.75  1.0
  Sc  Sc0  1  0.28  0.0  0.03  1.0
  Zn  Zn1  1  0.5  0.0  0.49  1.0

data_Zr2ScZn
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   5.23
_cell_length_c   5.73
_cell_angle_alpha   113.78
_cell_angle_beta   106.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ScZn
_chemical_formula_sum   'Zr2 Sc1 Zn1'
_cell_volume   84.58
_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  0.6  0.14  1.0
  Zr  Zr1  1  0.0  0.75  0.06  1.0
  Sc  Sc2  1  0.0  0.03  0.28  1.0
  Zn  Zn3  1  0.0  0.49  0.5  1.0

Zr Zr Sc Zn
Zr Zr Sc Zn 0 1 o o o 0 3 o o o 1 2 o o + 2 3 o o o 