data_[Ca1Cd2Ni1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cd  1.6900  1.5500  1.0900
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [3.5043]
_cell_length_b [4.5510]
_cell_length_c [5.7437]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9421]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CaCd2Ni]
_chemical_formula_sum '[Ca1 Cd2 Ni1]'
_cell_volume [87.6251]
_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  1  0.0000  0.5000  0.5000  1
  Cd  Cd1  2  0.3564  0.0000  0.2152  1
  Ni  Ni2  1  0.5000  0.5000  0.0000  1
]