data_ZrSc2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   4.45
_cell_length_c   6.43
_cell_angle_alpha   90.0
_cell_angle_beta   91.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2In
_chemical_formula_sum   'Zr1 Sc2 In1'
_cell_volume   92.81
_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  0.48  0.22  0.86  1.0
  Sc  Sc2  1  0.62  0.22  0.57  1.0
  In  In0  1  0.93  0.0  0.22  1.0

data_ZrSc2In
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   4.45
_cell_length_c   6.43
_cell_angle_alpha   90.0
_cell_angle_beta   91.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrSc2In
_chemical_formula_sum   'Zr1 Sc2 In1'
_cell_volume   92.81
_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  0.48  0.22  0.86  1.0
  Sc  Sc2  1  0.62  0.22  0.57  1.0
  In  In3  1  0.93  0.0  0.22  1.0

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