data_[Sr36Ca18Mg3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [13.7839]
_cell_length_b [13.7839]
_cell_length_c [17.3830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Sr12Ca6Mg]
_chemical_formula_sum '[Sr36 Ca18 Mg3]'
_cell_volume [2860.2205]
_cell_formula_units_Z [3]
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  18  0.0365  0.8505  0.8153  1.0
  Sr  Sr1  18  0.0627  0.2170  0.4127  1.0
  Ca  Ca2  18  0.0440  0.5958  0.7025  1.0
  Mg  Mg3  3  0.0000  0.0000  0.0000  1.0
]