data_Ca2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   22.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2W
_chemical_formula_sum   'Ca16 W8'
_cell_volume   609.92
_cell_formula_units_Z   8
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  0.0  0.25  0.91  1.0
  Ca  Ca1  1  0.81  0.62  0.33  1.0
  Ca  Ca2  1  0.81  0.62  0.79  1.0
  Ca  Ca3  1  0.0  0.25  0.46  1.0
  Ca  Ca4  1  0.41  0.44  0.12  1.0
  Ca  Ca5  1  0.81  0.0  0.12  1.0
  Ca  Ca6  1  0.59  0.44  0.12  1.0
  Ca  Ca7  1  0.41  0.44  0.0  1.0
  Ca  Ca8  1  0.81  0.0  0.0  1.0
  Ca  Ca9  1  0.59  0.44  0.0  1.0
  Ca  Ca10  1  0.54  0.09  0.68  1.0
  Ca  Ca11  1  0.0  0.56  0.68  1.0
  Ca  Ca12  1  0.46  0.09  0.68  1.0
  Ca  Ca13  1  0.27  0.78  0.56  1.0
  Ca  Ca14  1  0.81  0.31  0.56  1.0
  Ca  Ca15  1  0.35  0.78  0.56  1.0
  W  W16  1  0.0  0.0  0.88  1.0
  W  W17  1  0.0  0.0  0.37  1.0
  W  W18  1  0.0  0.0  0.75  1.0
  W  W19  1  0.0  0.0  0.49  1.0
  W  W20  1  0.0  0.25  0.23  1.0
  W  W21  1  0.81  0.62  0.02  1.0
  W  W22  1  0.81  0.62  0.35  1.0
  W  W23  1  0.0  0.25  0.89  1.0

data_Ca2W
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   22.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2W
_chemical_formula_sum   'Ca16 W8'
_cell_volume   609.92
_cell_formula_units_Z   8
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  0.0  0.25  0.46  1.0
  Ca  Ca1  1  0.0  0.25  0.91  1.0
  Ca  Ca2  1  0.0  0.56  0.68  1.0
  Ca  Ca3  1  0.27  0.78  0.56  1.0
  Ca  Ca4  1  0.35  0.78  0.56  1.0
  Ca  Ca5  1  0.41  0.44  0.0  1.0
  Ca  Ca6  1  0.41  0.44  0.12  1.0
  Ca  Ca7  1  0.46  0.09  0.68  1.0
  Ca  Ca8  1  0.54  0.09  0.68  1.0
  Ca  Ca9  1  0.59  0.44  0.0  1.0
  Ca  Ca10  1  0.59  0.44  0.12  1.0
  Ca  Ca11  1  0.81  0.0  0.0  1.0
  Ca  Ca12  1  0.81  0.0  0.12  1.0
  Ca  Ca13  1  0.81  0.31  0.56  1.0
  Ca  Ca14  1  0.81  0.62  0.33  1.0
  Ca  Ca15  1  0.81  0.62  0.79  1.0
  W  W16  1  0.0  0.0  0.37  1.0
  W  W17  1  0.0  0.0  0.49  1.0
  W  W18  1  0.0  0.0  0.75  1.0
  W  W19  1  0.0  0.0  0.88  1.0
  W  W20  1  0.0  0.25  0.23  1.0
  W  W21  1  0.0  0.25  0.89  1.0
  W  W22  1  0.81  0.62  0.02  1.0
  W  W23  1  0.81  0.62  0.35  1.0

Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca Ca W W W W W W W W