data_[Ca8Mg8Cu12]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [15.7689]
_cell_length_b [4.3275]
_cell_length_c [11.8347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [130.4314]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Mg2Cu3]
_chemical_formula_sum '[Ca8 Mg8 Cu12]'
_cell_volume [614.7340]
_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  0.0509  0.0000  0.3692  1.0
  Ca  Ca1  4  0.1854  0.5000  0.7506  1.0
  Mg  Mg2  4  0.0885  0.5000  0.9639  1.0
  Mg  Mg3  4  0.1716  0.5000  0.2863  1.0
  Cu  Cu4  4  0.0744  0.0000  0.1303  1.0
  Cu  Cu5  4  0.1932  0.0000  0.9344  1.0
  Cu  Cu6  4  0.2367  0.5000  0.5519  1.0
]