data_[Ba2Ca2Ni2]
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 [Pm]
_cell_length_a [6.4703]
_cell_length_b [4.1837]
_cell_length_c [7.9904]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0543]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BaCaNi]
_chemical_formula_sum '[Ba2 Ca2 Ni2]'
_cell_volume [212.9757]
_cell_formula_units_Z [2]
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  1  0.4067  0.5000  0.9694  1.0
  Ba  Ba1  1  0.5183  0.5000  0.4842  1.0
  Ca  Ca2  1  0.0295  0.0000  0.6399  1.0
  Ca  Ca3  1  0.9303  0.0000  0.1152  1.0
  Ni  Ni4  1  0.6676  0.0000  0.7878  1.0
  Ni  Ni5  1  0.8544  0.5000  0.8375  1.0
]