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 [P2_1/c]
_cell_length_a [5.8310]
_cell_length_b [5.3733]
_cell_length_c [7.3636]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7218]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaCuNi]
_chemical_formula_sum '[Ca4 Cu4 Ni4]'
_cell_volume [212.8066]
_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  4  0.1964  0.1142  0.8803  1.0
  Cu  Cu1  4  0.4064  0.6006  0.8072  1.0
  Ni  Ni2  4  0.1908  0.6098  0.0354  1.0
]