data_[Zr3Be27Mo6]
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
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.5016]
_cell_length_b [4.5016]
_cell_length_c [21.2184]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ZrBe9Mo2]
_chemical_formula_sum '[Zr3 Be27 Mo6]'
_cell_volume [372.3661]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0000  1.0
  Be  Be1  18  0.0041  0.5020  0.9157  1.0
  Be  Be2  6  0.0000  0.0000  0.3339  1.0
  Be  Be3  3  -0.0000  -0.0000  0.5000  1.0
  Mo  Mo4  6  0.0000  0.0000  0.1442  1.0
]