data_[Ca2Mg10]
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 [Cm]
_cell_length_a [12.7074]
_cell_length_b [3.3067]
_cell_length_c [7.5799]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.2596]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaMg5]
_chemical_formula_sum '[Ca2 Mg10]'
_cell_volume [308.6938]
_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  0.3867  0.0000  0.2723  1.0
  Mg  Mg1  2  0.0076  0.0000  0.9909  1.0
  Mg  Mg2  2  0.0632  0.0000  0.6189  1.0
  Mg  Mg3  2  0.1620  0.5000  0.3381  1.0
  Mg  Mg4  2  0.2140  0.5000  0.9352  1.0
  Mg  Mg5  2  0.3333  0.0000  0.6779  1.0
]