data_[Mg4Sc6In6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sc  1.3600  1.6000  0.8850
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.4221]
_cell_length_b [4.5635]
_cell_length_c [18.0515]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Mg2(ScIn)3]
_chemical_formula_sum '[Mg4 Sc6 In6]'
_cell_volume [364.2840]
_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
[
  Mg  Mg0  4  0.0000  0.0000  0.2513  1.0
  Sc  Sc1  4  0.0000  0.5000  0.3792  1.0
  Sc  Sc2  2  0.0000  0.0000  0.5000  1.0
  In  In3  4  0.0000  0.5000  0.1318  1.0
  In  In4  2  0.0000  0.0000  0.0000  1.0
]