data_[Mg8In8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.2764]
_cell_length_b [6.4254]
_cell_length_c [11.3005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [MgIn]
_chemical_formula_sum '[Mg8 In8]'
_cell_volume [383.1171]
_cell_formula_units_Z [8]
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  0.2549  0.5817  1
  Mg  Mg1  2  0.0000  0.5000  0.3362  1
  Mg  Mg2  2  0.0000  0.5000  0.8296  1
  In  In3  4  0.0000  0.2490  0.0839  1
  In  In4  2  0.0000  0.0000  0.3477  1
  In  In5  2  0.0000  0.0000  0.8149  1
]