data_CaNb2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   2.85
_cell_length_c   9.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Ni
_chemical_formula_sum   'Ca1 Nb2 Ni1'
_cell_volume   75.85
_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
  Nb  Nb1  1  0.92  0.0  0.88  1.0
  Nb  Nb2  1  0.92  0.0  0.49  1.0
  Ni  Ni3  1  0.0  0.0  0.69  1.0

data_CaNb2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   2.85
_cell_length_c   9.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   95.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Ni
_chemical_formula_sum   'Ca1 Nb2 Ni1'
_cell_volume   75.85
_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
  Nb  Nb1  1  0.92  0.0  0.49  1.0
  Nb  Nb2  1  0.92  0.0  0.88  1.0
  Ni  Ni3  1  0.0  0.0  0.69  1.0

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