data_[Ca6Mg2Cu6]
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 [P2_1/m]
_cell_length_a [8.8580]
_cell_length_b [4.2205]
_cell_length_c [10.0430]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.3467]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ca3MgCu3]
_chemical_formula_sum '[Ca6 Mg2 Cu6]'
_cell_volume [352.0382]
_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  0.1740  0.2500  0.9176  1.0
  Ca  Ca1  2  0.1880  0.2500  0.3686  1.0
  Ca  Ca2  2  0.4670  0.7500  0.2369  1.0
  Mg  Mg3  2  0.2218  0.7500  0.6637  1.0
  Cu  Cu4  2  0.0266  0.2500  0.5791  1.0
  Cu  Cu5  2  0.4411  0.7500  0.9359  1.0
  Cu  Cu6  2  0.4454  0.7500  0.5290  1.0
]