data_[Li4Ca4Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.1782]
_cell_length_b [4.0773]
_cell_length_c [5.5383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.0397]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [LiCaNi]
_chemical_formula_sum '[Li4 Ca4 Ni4]'
_cell_volume [229.5139]
_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
[
  Li  Li0  2  0.1436  0.5000  0.7818  1.0
  Li  Li1  2  0.2190  0.0000  0.4745  1.0
  Ca  Ca2  2  0.3615  0.0000  0.0207  1.0
  Ca  Ca3  2  0.4534  0.5000  0.5051  1.0
  Ni  Ni4  2  0.0805  0.0000  0.0525  1.0
  Ni  Ni5  2  0.1345  0.5000  0.2441  1.0
]