data_[Zr2Sc14In8]
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 [14.0390]
_cell_length_b [5.3053]
_cell_length_c [9.0605]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.0940]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [ZrSc7In4]
_chemical_formula_sum '[Zr2 Sc14 In8]'
_cell_volume [577.8817]
_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  2  0.0000  0.0000  0.0000  1
  Sc  Sc1  4  0.0730  0.0000  0.4150  1
  Sc  Sc2  4  0.2007  0.0000  0.8779  1
  Sc  Sc3  4  0.2439  0.0000  0.2822  1
  Sc  Sc4  2  0.0000  0.5000  0.0000  1
  In  In5  4  0.0548  0.5000  0.7138  1
  In  In6  4  0.1797  0.5000  0.3443  1
]