data_[Zr4Sn16Mo4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sn  1.9600  1.4500  0.8300
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [I4/mcm]
_cell_length_a [6.9231]
_cell_length_b [6.9231]
_cell_length_c [11.6136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [140]
_chemical_formula_structural [ZrSn4Mo]
_chemical_formula_sum '[Zr4 Sn16 Mo4]'
_cell_volume [556.6309]
_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  0.0000  0.0000  1
  Sn  Sn1  16  0.1547  0.3453  0.3604  1
  Mo  Mo2  4  0.0000  0.0000  0.2500  1
]