data_[Zr18Be18Cr18]
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
  Cr  1.6600  1.4000  0.9400
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.8670]
_cell_length_b [4.8670]
_cell_length_c [37.2461]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ZrBeCr]
_chemical_formula_sum '[Zr18 Be18 Cr18]'
_cell_volume [764.0713]
_cell_formula_units_Z [18]
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  6  0.0000  0.0000  0.0393  1.0
  Zr  Zr1  6  0.0000  0.0000  0.1810  1.0
  Zr  Zr2  6  0.0000  0.0000  0.2651  1.0
  Be  Be3  9  0.0000  0.5000  0.0000  1.0
  Be  Be4  6  0.0000  0.0000  0.3862  1.0
  Be  Be5  3  -0.0000  -0.0000  0.5000  1.0
  Cr  Cr6  18  0.0003  0.5002  0.2239  1.0
]