data_[Zr2Be3Ga1]
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 [Pmm2]
_cell_length_a [3.2777]
_cell_length_b [3.9114]
_cell_length_c [6.8243]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Zr2Be3Ga]
_chemical_formula_sum '[Zr2 Be3 Ga1]'
_cell_volume [87.4882]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.5182  1.0
  Zr  Zr1  1  0.0000  0.5000  0.9852  1.0
  Be  Be2  1  0.5000  0.0000  0.1550  1.0
  Be  Be3  1  0.5000  0.0000  0.8348  1.0
  Be  Be4  1  0.5000  0.5000  0.6748  1.0
  Ga  Ga5  1  0.5000  0.5000  0.3320  1.0
]