data_[Ca16Mg2Cu4]
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 [9.3698]
_cell_length_b [13.7934]
_cell_length_c [5.8541]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4148]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8MgCu2]
_chemical_formula_sum '[Ca16 Mg2 Cu4]'
_cell_volume [732.7724]
_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  8  0.1964  0.1339  0.0839  1
  Ca  Ca1  4  0.0000  0.2499  0.5000  1
  Ca  Ca2  4  0.1175  0.5000  0.3026  1
  Mg  Mg3  2  0.0000  0.0000  0.5000  1
  Cu  Cu4  4  0.0000  0.3120  0.0000  1
]