data_[Ca1Fe2W1O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Fe  1.8300  1.4000  0.8525
  W  2.3600  1.3500  0.7667
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.4305]
_cell_length_b [5.4317]
_cell_length_c [5.7675]
_cell_angle_alpha [62.6685]
_cell_angle_beta [62.4591]
_cell_angle_gamma [60.2510]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaFe2WO6]
_chemical_formula_sum '[Ca1 Fe2 W1 O6]'
_cell_volume [124.9979]
_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  0.8134  0.8070  0.5722  1.0
  Fe  Fe1  1  0.0253  0.0174  0.9327  1.0
  Fe  Fe2  1  0.5193  0.5217  0.4335  1.0
  W  W3  1  0.3174  0.3197  0.0436  1.0
  O  O4  1  0.1369  0.3852  0.7784  1.0
  O  O5  1  0.2381  0.9574  0.2350  1.0
  O  O6  1  0.3955  0.6916  0.7615  1.0
  O  O7  1  0.5615  0.2534  0.2421  1.0
  O  O8  1  0.6988  0.1323  0.7821  1.0
  O  O9  1  0.9554  0.5760  0.2340  1.0
]