data_[Zr8Fe8Mo8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Fe  1.8300  1.4000  0.8525
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [8.4862]
_cell_length_b [5.2026]
_cell_length_c [9.0386]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [ZrFeMo]
_chemical_formula_sum '[Zr8 Fe8 Mo8]'
_cell_volume [399.0572]
_cell_formula_units_Z [8]
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  4  0.1819  0.0000  0.6683  1.0
  Zr  Zr1  4  0.3023  0.0000  0.3375  1.0
  Fe  Fe2  4  0.0000  0.2474  0.4122  1.0
  Fe  Fe3  4  0.2358  0.0000  0.9986  1.0
  Mo  Mo4  4  0.5000  0.2499  0.5845  1.0
  Mo  Mo5  2  0.0000  0.0000  0.1641  1.0
  Mo  Mo6  2  0.5000  0.0000  0.8324  1.0
]