data_[Ca2Cu1W1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cu  1.9000  1.3500  0.8200
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.2294]
_cell_length_b [3.2294]
_cell_length_c [8.9114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Ca2CuW]
_chemical_formula_sum '[Ca2 Cu1 W1]'
_cell_volume [92.9367]
_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  0.0000  0.0000  0.9419  1
  Ca  Ca1  1  0.5000  0.5000  0.3198  1
  Cu  Cu2  1  0.0000  0.0000  0.5484  1
  W  W3  1  0.5000  0.5000  0.6898  1
]