data_[Zr8Mo4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Pmmn]
_cell_length_a [5.0289]
_cell_length_b [8.6364]
_cell_length_c [5.6874]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [59]
_chemical_formula_structural [Zr2Mo]
_chemical_formula_sum '[Zr8 Mo4]'
_cell_volume [247.0137]
_cell_formula_units_Z [4]
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  0.0000  0.1782  0.3442  1
  Zr  Zr1  2  0.0000  0.0000  0.8577  1
  Zr  Zr2  2  0.0000  0.5000  0.4530  1
  Mo  Mo3  4  0.0000  0.3564  0.9182  1
]