data_[Sr12Ca6Mg2]
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 [P2_1/m]
_cell_length_a [10.8066]
_cell_length_b [6.5691]
_cell_length_c [14.3413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.7772]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Sr6Ca3Mg]
_chemical_formula_sum '[Sr12 Ca6 Mg2]'
_cell_volume [945.4316]
_cell_formula_units_Z [2]
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  2  0.0777  0.7500  0.8579  1
  Sr  Sr1  2  0.1397  0.2500  0.6967  1
  Sr  Sr2  2  0.1552  0.7500  0.1680  1
  Sr  Sr3  2  0.2364  0.7500  0.4858  1
  Sr  Sr4  2  0.3247  0.2500  0.3335  1
  Sr  Sr5  2  0.4709  0.7500  0.0767  1
  Ca  Ca6  2  0.2317  0.2500  0.0275  1
  Ca  Ca7  2  0.3861  0.7500  0.7738  1
  Ca  Ca8  2  0.4548  0.2500  0.6248  1
  Mg  Mg9  2  0.0398  0.2500  0.4180  1
]