data_[Ba2Zr2Be4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Zr  1.3300  1.5500  0.8600
  Be  1.5700  1.0500  0.5900
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [3.9420]
_cell_length_b [3.3290]
_cell_length_c [13.9113]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [BaZrBe2]
_chemical_formula_sum '[Ba2 Zr2 Be4]'
_cell_volume [182.5555]
_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  0.5000  0.0000  0.5869  1
  Zr  Zr1  2  0.0000  0.0000  0.8677  1
  Be  Be2  2  0.0000  0.0000  0.2317  1
  Be  Be3  2  0.5000  0.0000  0.3006  1
]