data_[Zr1Be2Zn1]
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
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [2.6165]
_cell_length_b [3.7235]
_cell_length_c [5.7720]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8429]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [ZrBe2Zn]
_chemical_formula_sum '[Zr1 Be2 Zn1]'
_cell_volume [54.8285]
_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  0.5000  0.5000  0.5000  1
  Be  Be1  2  0.0904  0.0000  0.8021  1
  Zn  Zn2  1  0.5000  0.5000  0.0000  1
]