data_[Zr1Fe8Mo3]
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 [P3m1]
_cell_length_a [4.7469]
_cell_length_b [4.7469]
_cell_length_c [7.8629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [ZrFe8Mo3]
_chemical_formula_sum '[Zr1 Fe8 Mo3]'
_cell_volume [153.4368]
_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  0.0000  0.0000  0.5665  1
  Fe  Fe1  3  0.1648  0.3295  0.2488  1
  Fe  Fe2  3  0.5032  0.0064  0.7547  1
  Fe  Fe3  1  0.3333  0.6667  0.0024  1
  Fe  Fe4  1  0.3333  0.6667  0.5008  1
  Mo  Mo5  1  0.0000  0.0000  0.9475  1
  Mo  Mo6  1  0.6667  0.3333  0.0601  1
  Mo  Mo7  1  0.6667  0.3333  0.4120  1
]