data_Zr2ScIn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61
_cell_length_b   5.61
_cell_length_c   5.61
_cell_angle_alpha   133.9
_cell_angle_beta   133.9
_cell_angle_gamma   67.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ScIn
_chemical_formula_sum   'Zr2 Sc1 In1'
_cell_volume   90.36
_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  0.2  0.0  0.34  1.0
  Zr  Zr3  1  0.0  0.0  0.68  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  In  In0  1  0.0  0.2  0.34  1.0

data_Zr2ScIn
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.4
_cell_length_b   4.4
_cell_length_c   5.61
_cell_angle_alpha   113.05
_cell_angle_beta   113.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2ScIn
_chemical_formula_sum   'Zr2 Sc1 In1'
_cell_volume   90.36
_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  0.34  0.14  0.14  1.0
  Zr  Zr1  1  0.68  0.68  0.68  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  In  In3  1  0.14  0.34  0.14  1.0

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