data_[Ca4Ta2W2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ta  1.5000  1.4500  0.8200
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.2471]
_cell_length_b [3.0237]
_cell_length_c [7.0797]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.7945]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ca2TaW]
_chemical_formula_sum '[Ca4 Ta2 W2]'
_cell_volume [197.7205]
_cell_formula_units_Z [2]
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  2  0.2567  0.5000  0.2935  1
  Ca  Ca1  2  0.4910  0.5000  0.9549  1
  Ta  Ta2  2  0.0080  0.5000  0.5570  1
  W  W3  2  0.2444  0.0000  0.6946  1
]