data_Ca2PdW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66
_cell_length_b   5.66
_cell_length_c   5.66
_cell_angle_alpha   141.53
_cell_angle_beta   127.85
_cell_angle_gamma   66.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2PdW
_chemical_formula_sum   'Ca2 Pd1 W1'
_cell_volume   87.75
_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  0.86  0.0  0.14  1.0
  Ca  Ca1  1  0.0  0.49  0.59  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.0  0.0  0.73  1.0

data_Ca2PdW
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.73
_cell_length_b   4.98
_cell_length_c   5.66
_cell_angle_alpha   116.08
_cell_angle_beta   109.23
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2PdW
_chemical_formula_sum   'Ca2 Pd1 W1'
_cell_volume   87.75
_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  0.0  0.14  0.28  1.0
  Ca  Ca1  1  0.51  0.1  0.1  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.0  0.73  0.73  1.0

Ca Ca Pd W
Ca Ca Pd W 0 2 + o o 0 1 + o o 1 2 o + + 1 2 o o o 2 3 o o - 