data_[Sr12Ca4Mg12]
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 [Cmmm]
_cell_length_a [11.0696]
_cell_length_b [12.1915]
_cell_length_c [8.1070]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Sr3CaMg3]
_chemical_formula_sum '[Sr12 Ca4 Mg12]'
_cell_volume [1094.0864]
_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  4  0.0000  0.2315  0.5000  1
  Sr  Sr1  4  0.2155  0.5000  0.0000  1
  Sr  Sr2  4  0.2273  0.5000  0.5000  1
  Ca  Ca3  4  0.0000  0.2278  0.0000  1
  Mg  Mg4  8  0.2500  0.2500  0.2370  1
  Mg  Mg5  4  0.0000  0.0000  0.2384  1
]