data_ZrScIn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.86
_cell_length_b   5.86
_cell_length_c   5.86
_cell_angle_alpha   137.17
_cell_angle_beta   137.17
_cell_angle_gamma   62.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrScIn2
_chemical_formula_sum   'Zr1 Sc1 In2'
_cell_volume   91.7
_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  0.14  0.0  0.51  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  In  In0  1  0.0  0.0  0.01  1.0
  In  In1  1  0.0  0.14  0.51  1.0

data_ZrScIn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.28
_cell_length_b   4.28
_cell_length_c   5.86
_cell_angle_alpha   111.41
_cell_angle_beta   111.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrScIn2
_chemical_formula_sum   'Zr1 Sc1 In2'
_cell_volume   91.7
_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  0.51  0.37  0.37  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  In  In2  1  0.01  0.01  0.01  1.0
  In  In3  1  0.37  0.51  0.37  1.0

Zr Sc In In