data_[Ca1Al1W2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [2.8820]
_cell_length_b [3.9491]
_cell_length_c [6.9780]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.0078]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CaAlW2]
_chemical_formula_sum '[Ca1 Al1 W2]'
_cell_volume [79.1155]
_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
[
  Ca  Ca0  1  0.5428  0.5000  0.7480  1
  Al  Al1  1  0.9725  0.0000  0.4460  1
  W  W2  1  0.0672  0.0000  0.0561  1
  W  W3  1  0.4175  0.5000  0.2499  1
]