data_LiZrSc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   3.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiZrSc2
_chemical_formula_sum   'Li1 Zr1 Sc2'
_cell_volume   90.74
_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  0.0  0.0  0.0  1.0
  Zr  Zr3  1  0.63  0.63  0.0  1.0
  Sc  Sc1  1  0.0  0.63  0.64  1.0
  Sc  Sc2  1  0.63  0.0  0.64  1.0

data_LiZrSc2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.45
_cell_length_b   7.45
_cell_length_c   3.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiZrSc2
_chemical_formula_sum   'Li2 Zr2 Sc4'
_cell_volume   181.49
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Zr  Zr1  2  0.13  0.5  0.0  1.0
  Sc  Sc2  4  0.32  0.32  0.64  1.0

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