data_[Zr18Cu18Mo18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Cu  1.9000  1.3500  0.8200
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.2258]
_cell_length_b [5.2258]
_cell_length_c [39.1454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [ZrCuMo]
_chemical_formula_sum '[Zr18 Cu18 Mo18]'
_cell_volume [925.8123]
_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  0.0428  1.0
  Zr  Zr1  6  0.0000  0.0000  0.1802  1.0
  Zr  Zr2  6  0.0000  0.0000  0.2624  1.0
  Cu  Cu3  18  0.0091  0.5046  0.7792  1.0
  Mo  Mo4  9  0.0000  0.5000  0.0000  1.0
  Mo  Mo5  6  0.0000  0.0000  0.3922  1.0
  Mo  Mo6  3  -0.0000  -0.0000  0.5000  1.0
]