data_[Zr6Sc4In4]
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 [Cmmm]
_cell_length_a [5.1038]
_cell_length_b [20.3446]
_cell_length_c [3.0647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Zr3(ScIn)2]
_chemical_formula_sum '[Zr6 Sc4 In4]'
_cell_volume [318.2186]
_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  0.0000  0.2788  0.0000  1
  Zr  Zr1  2  0.0000  0.0000  0.0000  1
  Sc  Sc2  4  0.0000  0.4274  0.0000  1
  In  In3  4  0.0000  0.1423  0.5000  1
]