data_CaNb2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.87
_cell_length_b   5.87
_cell_length_c   4.61
_cell_angle_alpha   112.29
_cell_angle_beta   112.29
_cell_angle_gamma   30.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Ni
_chemical_formula_sum   'Ca1 Nb2 Ni1'
_cell_volume   74.49
_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  0.29  0.0  0.18  1.0
  Nb  Nb2  1  0.21  0.0  0.06  1.0
  Ni  Ni3  1  0.75  0.0  0.12  1.0

data_CaNb2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.61
_cell_length_c   5.87
_cell_angle_alpha   112.29
_cell_angle_beta   105.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Ni
_chemical_formula_sum   'Ca1 Nb2 Ni1'
_cell_volume   74.49
_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  0.0  0.06  0.21  1.0
  Nb  Nb2  1  0.0  0.18  0.29  1.0
  Ni  Ni3  1  0.0  0.12  0.75  1.0

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