data_[Ba4Ca4Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [15.2642]
_cell_length_b [4.1210]
_cell_length_c [6.4898]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.9894]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [BaCaNi]
_chemical_formula_sum '[Ba4 Ca4 Ni4]'
_cell_volume [400.7491]
_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
[
  Ba  Ba0  2  0.3167  0.5000  0.9818  1.0
  Ba  Ba1  2  0.3998  0.0000  0.5156  1.0
  Ca  Ca2  2  0.0814  0.5000  0.0988  1.0
  Ca  Ca3  2  0.1420  0.0000  0.5942  1.0
  Ni  Ni4  2  0.2173  0.0000  0.2272  1.0
  Ni  Ni5  2  0.2387  0.5000  0.4164  1.0
]