data_[Ca8Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.7987]
_cell_length_b [12.6091]
_cell_length_c [6.8491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca2Ni]
_chemical_formula_sum '[Ca8 Ni4]'
_cell_volume [328.0572]
_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  0.0000  0.2255  0.9242  1
  Ca  Ca1  4  0.0000  0.4892  0.7318  1
  Ni  Ni2  4  0.0000  0.1132  0.5110  1
]