data_[Ba4Ni4As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ni  1.9100  1.3500  0.7400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [P2_13]
_cell_length_a [6.5886]
_cell_length_b [6.5886]
_cell_length_c [6.5886]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [BaNiAs]
_chemical_formula_sum '[Ba4 Ni4 As4]'
_cell_volume [286.0079]
_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  0.1239  0.1239  0.1239  1.0
  Ni  Ni1  4  0.1000  0.6000  0.9000  1.0
  As  As2  4  0.1608  0.3392  0.6608  1.0
]