data_CaNi2W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   4.76
_cell_angle_alpha   103.89
_cell_angle_beta   103.89
_cell_angle_gamma   30.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi2W
_chemical_formula_sum   'Ca1 Ni2 W1'
_cell_volume   61.39
_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  0.07  0.0  0.88  1.0
  Ni  Ni1  1  0.62  0.0  0.16  1.0
  Ni  Ni2  1  0.84  0.0  0.23  1.0
  W  W3  1  0.54  0.0  0.65  1.0

data_CaNi2W
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   4.76
_cell_length_c   5.15
_cell_angle_alpha   103.89
_cell_angle_beta   105.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNi2W
_chemical_formula_sum   'Ca1 Ni2 W1'
_cell_volume   61.39
_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  0.88  0.07  1.0
  Ni  Ni1  1  0.0  0.16  0.62  1.0
  Ni  Ni2  1  0.0  0.23  0.84  1.0
  W  W3  1  0.0  0.65  0.54  1.0

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