data_[Al1W3C4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  W  2.3600  1.3500  0.7667
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.8324]
_cell_length_b [2.9474]
_cell_length_c [10.1380]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [AlW3C4]
_chemical_formula_sum '[Al1 W3 C4]'
_cell_volume [84.6329]
_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
[
  Al  Al0  1  0.0000  0.0000  0.7389  1
  W  W1  1  0.0000  0.0000  0.2513  1
  W  W2  1  0.0000  0.5000  0.0019  1
  W  W3  1  0.0000  0.5000  0.5017  1
  C  C4  1  0.5000  0.0000  0.4177  1
  C  C5  1  0.5000  0.0000  0.9255  1
  C  C6  1  0.5000  0.5000  0.1680  1
  C  C7  1  0.5000  0.5000  0.6617  1
]