data_[Mg6Sc6Ga6]
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
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [12.4245]
_cell_length_b [4.1506]
_cell_length_c [7.2250]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [MgScGa]
_chemical_formula_sum '[Mg6 Sc6 Ga6]'
_cell_volume [372.5891]
_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  4  0.1168  0.5000  0.4368  1.0
  Mg  Mg1  2  0.2500  0.5000  0.7991  1.0
  Sc  Sc2  4  0.0432  0.0000  0.7849  1.0
  Sc  Sc3  2  0.2500  0.0000  0.1401  1.0
  Ga  Ga4  4  0.0962  0.5000  0.0609  1.0
  Ga  Ga5  2  0.2500  0.0000  0.5548  1.0
]