data_[Re1W2Cl1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Re  1.9000  1.3500  0.7125
  W  2.3600  1.3500  0.7667
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.8270]
_cell_length_b [4.2622]
_cell_length_c [5.4426]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.0109]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [ReW2Cl]
_chemical_formula_sum '[Re1 W2 Cl1]'
_cell_volume [63.6284]
_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
[
  Re  Re0  1  0.3711  0.5000  0.7643  1
  W  W1  1  0.0452  0.0000  0.9645  1
  W  W2  1  0.7323  0.5000  0.2616  1
  Cl  Cl3  1  0.8513  0.0000  0.5096  1
]