data_Li2ZrSc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   4.75
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   103.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZrSc
_chemical_formula_sum   'Li2 Zr1 Sc1'
_cell_volume   84.47
_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
  Li  Li0  1  0.72  0.0  0.01  1.0
  Li  Li1  1  0.03  0.38  0.48  1.0
  Zr  Zr3  1  0.53  0.38  0.48  1.0
  Sc  Sc2  1  0.94  0.0  0.0  1.0

data_Li2ZrSc
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   4.75
_cell_length_c   6.16
_cell_angle_alpha   90.0
_cell_angle_beta   103.87
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZrSc
_chemical_formula_sum   'Li2 Zr1 Sc1'
_cell_volume   84.47
_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
  Li  Li0  1  0.03  0.38  0.48  1.0
  Li  Li1  1  0.72  0.0  0.01  1.0
  Zr  Zr2  1  0.53  0.38  0.48  1.0
  Sc  Sc3  1  0.94  0.0  0.0  1.0

Li Li Zr Sc
Li Li Zr Sc 0 3 o o o 1 2 - o o 1 2 o o o 