data_[Ca4Cu4Ni4]
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
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.4462]
_cell_length_b [4.0701]
_cell_length_c [5.5906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0926]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CaCuNi]
_chemical_formula_sum '[Ca4 Cu4 Ni4]'
_cell_volume [224.6232]
_cell_formula_units_Z [4]
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  0.1911  0.0000  0.3837  1.0
  Ca  Ca1  2  0.4722  0.5000  0.7739  1.0
  Cu  Cu2  2  0.1834  0.5000  0.7917  1.0
  Cu  Cu3  2  0.3072  0.0000  0.9728  1.0
  Ni  Ni4  2  0.3774  0.5000  0.2094  1.0
  Ni  Ni5  2  0.4824  0.0000  0.3959  1.0
]