data_[Mg6In6]
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 [Cm]
_cell_length_a [11.4279]
_cell_length_b [3.3721]
_cell_length_c [7.8692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3725]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [MgIn]
_chemical_formula_sum '[Mg6 In6]'
_cell_volume [287.7852]
_cell_formula_units_Z [6]
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  2  0.2705  0.0000  0.0586  1.0
  Mg  Mg1  2  0.3305  0.0000  0.6589  1.0
  Mg  Mg2  2  0.4583  0.5000  0.3947  1.0
  In  In3  2  0.1125  0.5000  0.7263  1.0
  In  In4  2  0.1760  0.5000  0.3282  1.0
  In  In5  2  0.4856  0.5000  1.0000  1.0
]