data_[Ca10Cu10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.8107]
_cell_length_b [4.2257]
_cell_length_c [19.4484]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.1587]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaCu]
_chemical_formula_sum '[Ca10 Cu10]'
_cell_volume [476.2829]
_cell_formula_units_Z [10]
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  0.0630  0.7500  0.7285  1.0
  Ca  Ca1  2  0.1418  0.2500  0.0718  1.0
  Ca  Ca2  2  0.2408  0.2500  0.4720  1.0
  Ca  Ca3  2  0.3492  0.2500  0.8715  1.0
  Ca  Ca4  2  0.4521  0.7500  0.3284  1.0
  Cu  Cu5  2  0.0476  0.2500  0.6126  1.0
  Cu  Cu6  2  0.1825  0.7500  0.1878  1.0
  Cu  Cu7  2  0.2570  0.7500  0.5877  1.0
  Cu  Cu8  2  0.3896  0.7500  0.9877  1.0
  Cu  Cu9  2  0.4051  0.2500  0.2125  1.0
]