data_[Ca4Mg8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.1292]
_cell_length_b [3.4841]
_cell_length_c [7.6903]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.6797]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaMg2]
_chemical_formula_sum '[Ca4 Mg8]'
_cell_volume [338.6898]
_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
[
  Ca  Ca0  4  0.0219  0.5000  0.7798  1.0
  Mg  Mg1  4  0.1599  0.0000  0.5378  1.0
  Mg  Mg2  4  0.1987  0.0000  0.1364  1.0
]