data_[Zr4Sc6In8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.2672]
_cell_length_b [4.6614]
_cell_length_c [9.5345]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.4591]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2Sc3In4]
_chemical_formula_sum '[Zr4 Sc6 In8]'
_cell_volume [407.3951]
_cell_formula_units_Z [2]
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  4  0.1570  0.5000  0.2211  1
  Sc  Sc1  4  0.1756  0.5000  0.5670  1
  Sc  Sc2  2  0.0000  0.0000  0.0000  1
  In  In3  4  0.0047  0.0000  0.6617  1
  In  In4  4  0.1732  0.5000  0.8950  1
]