data_Ni2AsW
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   2.78
_cell_angle_alpha   91.35
_cell_angle_beta   91.35
_cell_angle_gamma   112.71
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2AsW
_chemical_formula_sum   'Ni2 As1 W1'
_cell_volume   53.98
_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
  Ni  Ni1  1  0.21  0.91  0.39  1.0
  Ni  Ni2  1  0.21  0.09  0.39  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  W  W3  1  0.54  0.0  0.0  1.0

data_Ni2AsW
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   4.59
_cell_length_c   4.59
_cell_angle_alpha   112.71
_cell_angle_beta   91.35
_cell_angle_gamma   91.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni2AsW
_chemical_formula_sum   'Ni2 As1 W1'
_cell_volume   53.98
_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
  Ni  Ni0  1  0.39  0.21  0.91  1.0
  Ni  Ni1  1  0.39  0.21  0.09  1.0
  As  As2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.0  0.54  0.0  1.0

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