data_[Sr12Mg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [9.4425]
_cell_length_b [11.0015]
_cell_length_c [7.4009]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Sr3Mg]
_chemical_formula_sum '[Sr12 Mg4]'
_cell_volume [768.8176]
_cell_formula_units_Z [4]
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
[
  Sr  Sr0  8  0.1806  0.0552  0.3630  1.0
  Sr  Sr1  4  0.0294  0.2500  0.8868  1.0
  Mg  Mg2  4  0.1163  0.7500  0.5715  1.0
]