data_[Ba4Be2Ni2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Be  1.5700  1.0500  0.5900
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [4.1293]
_cell_length_b [4.4109]
_cell_length_c [15.6586]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [Ba2BeNi]
_chemical_formula_sum '[Ba4 Be2 Ni2]'
_cell_volume [285.2013]
_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  2  0.0000  0.0000  0.0067  1
  Ba  Ba1  2  0.0000  0.5000  0.7473  1
  Be  Be2  2  0.0000  0.0000  0.6009  1
  Ni  Ni3  2  0.0000  0.5000  0.1450  1
]