data_[Ba2Be2Ga2]
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
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.3472]
_cell_length_b [6.2652]
_cell_length_c [6.3372]
_cell_angle_alpha [104.6146]
_cell_angle_beta [97.3873]
_cell_angle_gamma [102.1953]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaBeGa]
_chemical_formula_sum '[Ba2 Be2 Ga2]'
_cell_volume [160.2028]
_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  0.3258  0.3125  0.1925  1
  Be  Be1  2  0.4287  0.1054  0.6407  1
  Ga  Ga2  2  0.0430  0.7968  0.3653  1
]