data_[Zr4Be4Ga4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Be  1.5700  1.0500  0.5900
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [I-4m2]
_cell_length_a [3.7356]
_cell_length_b [3.7356]
_cell_length_c [13.5892]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [119]
_chemical_formula_structural [ZrBeGa]
_chemical_formula_sum '[Zr4 Be4 Ga4]'
_cell_volume [189.6338]
_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
[
  Zr  Zr0  2  0.0000  0.0000  0.5000  1
  Zr  Zr1  2  0.0000  0.5000  0.7500  1
  Be  Be2  4  0.0000  0.5000  0.1743  1
  Ga  Ga3  4  0.0000  0.0000  0.0897  1
]