data_[Zr1W2Cl1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  W  2.3600  1.3500  0.7667
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.1807]
_cell_length_b [3.2272]
_cell_length_c [7.6805]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [ZrW2Cl]
_chemical_formula_sum '[Zr1 W2 Cl1]'
_cell_volume [78.8376]
_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  0.5343  1
  W  W1  1  0.0000  0.0000  0.9500  1
  W  W2  1  0.5000  0.5000  0.7691  1
  Cl  Cl3  1  0.5000  0.0000  0.2466  1
]