data_[Zr1Sn2Mo1F1]
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
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.7430]
_cell_length_b [5.7430]
_cell_length_c [4.0899]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [ZrSn2MoF]
_chemical_formula_sum '[Zr1 Sn2 Mo1 F1]'
_cell_volume [134.8929]
_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  0.0000  1
  Sn  Sn1  2  0.0000  0.5000  0.0000  1
  Mo  Mo2  1  0.5000  0.5000  0.5000  1
  F  F3  1  0.0000  0.0000  0.5000  1
]