data_[Ba4In4Ni4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  In  1.7800  1.5500  0.9400
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [12.4632]
_cell_length_b [4.3568]
_cell_length_c [7.8302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.8473]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaInNi]
_chemical_formula_sum '[Ba4 In4 Ni4]'
_cell_volume [331.1376]
_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  4  0.0692  0.5000  0.3087  1.0
  In  In1  4  0.2191  0.0000  0.1063  1.0
  Ni  Ni2  4  0.1150  0.0000  0.6728  1.0
]