data_[Ca2Al1Cu1Ag6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Cu  1.9000  1.3500  0.8200
  Ag  1.9300  1.6000  1.0867
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.5823]
_cell_length_b [6.6358]
_cell_length_c [6.7067]
_cell_angle_alpha [63.3400]
_cell_angle_beta [63.6240]
_cell_angle_gamma [63.9281]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ca2AlCuAg6]
_chemical_formula_sum '[Ca2 Al1 Cu1 Ag6]'
_cell_volume [223.7440]
_cell_formula_units_Z [1]
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  0.3067  0.3113  0.3063  1
  Al  Al1  1  0.0000  0.0000  0.0000  1
  Cu  Cu2  1  0.5000  0.5000  0.5000  1
  Ag  Ag3  2  0.1427  0.6649  0.8246  1
  Ag  Ag4  2  0.1692  0.8592  0.3397  1
  Ag  Ag5  2  0.3378  0.1756  0.8638  1
]