data_CaWAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21
_cell_length_b   7.21
_cell_length_c   7.21
_cell_angle_alpha   156.51
_cell_angle_beta   156.51
_cell_angle_gamma   33.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaWAu
_chemical_formula_sum   'Ca1 W1 Au1'
_cell_volume   59.47
_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  Ca1  1  0.0  0.0  0.19  1.0
  W  W2  1  0.0  0.0  0.76  1.0
  Au  Au0  1  0.0  0.0  0.66  1.0

data_CaWAu
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   7.21
_cell_angle_alpha   90.0
_cell_angle_beta   106.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaWAu
_chemical_formula_sum   'Ca2 W2 Au2'
_cell_volume   118.94
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.81  1.0
  W  W1  2  0.0  0.0  0.24  1.0
  Au  Au2  2  0.0  0.0  0.34  1.0

Ca W Au