data_[Ca2Y2Mg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [5.2265]
_cell_length_b [6.9510]
_cell_length_c [11.4255]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [CaYMg6]
_chemical_formula_sum '[Ca2 Y2 Mg12]'
_cell_volume [415.0804]
_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
[
  Ca  Ca0  2  0.0000  0.0000  0.0958  1.0
  Y  Y1  2  0.5000  0.0000  0.4059  1.0
  Mg  Mg2  4  0.0000  0.2356  0.8388  1.0
  Mg  Mg3  4  0.5000  0.2306  0.6631  1.0
  Mg  Mg4  2  0.0000  0.0000  0.5848  1.0
  Mg  Mg5  2  0.5000  0.0000  0.9097  1.0
]