data_[Ca16Ga4Cu2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ga  1.8100  1.3000  0.7600
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [18.6751]
_cell_length_b [5.2461]
_cell_length_c [7.2501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.8151]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8Ga2Cu]
_chemical_formula_sum '[Ca16 Ga4 Cu2]'
_cell_volume [676.2422]
_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  4  0.0300  0.0000  0.7917  1.0
  Ca  Ca1  4  0.0962  0.5000  0.4437  1.0
  Ca  Ca2  4  0.1640  0.5000  0.9608  1.0
  Ca  Ca3  4  0.2060  0.0000  0.3097  1.0
  Ga  Ga4  4  0.1831  0.0000  0.7087  1.0
  Cu  Cu5  2  0.0000  0.5000  0.0000  1.0
]