data_[Ca4Y6Mg4]
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 [Cmmm]
_cell_length_a [3.7392]
_cell_length_b [33.2591]
_cell_length_c [3.6505]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Ca2Y3Mg2]
_chemical_formula_sum '[Ca4 Y6 Mg4]'
_cell_volume [453.9787]
_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  4  0.0000  0.3000  0.5000  1
  Y  Y1  4  0.0000  0.4271  0.5000  1
  Y  Y2  2  0.0000  0.0000  0.0000  1
  Mg  Mg3  4  0.0000  0.1344  0.0000  1
]