data_CaNiW2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.72
_cell_length_b   2.72
_cell_length_c   9.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNiW2
_chemical_formula_sum   'Ca1 Ni1 W2'
_cell_volume   67.08
_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  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.0  0.59  1.0
  W  W2  1  0.76  0.0  0.49  1.0
  W  W3  1  0.76  0.0  0.69  1.0

data_CaNiW2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   2.72
_cell_length_c   9.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   99.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNiW2
_chemical_formula_sum   'Ca1 Ni1 W2'
_cell_volume   67.08
_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  0.0  0.0  1.0
  Ni  Ni1  1  0.0  0.0  0.59  1.0
  W  W2  1  0.76  0.0  0.49  1.0
  W  W3  1  0.76  0.0  0.69  1.0

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