data_[Hf4Mn4Mo2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Mn  1.5500  1.4000  0.6483
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [6.1745]
_cell_length_b [6.1745]
_cell_length_c [4.3513]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Hf2Mn2Mo]
_chemical_formula_sum '[Hf4 Mn4 Mo2]'
_cell_volume [165.8928]
_cell_formula_units_Z [2]
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
[
  Hf  Hf0  4  0.1805  0.6805  0.5000  1
  Mn  Mn1  4  0.1222  0.3778  0.0000  1
  Mo  Mo2  2  0.0000  0.0000  0.0000  1
]