data_CaNb2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   8.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Ni
_chemical_formula_sum   'Ca1 Nb2 Ni1'
_cell_volume   76.14
_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  0.51  1.0
  Nb  Nb1  1  0.98  0.0  0.4  1.0
  Nb  Nb2  1  0.0  0.0  0.22  1.0
  Ni  Ni3  1  0.98  0.0  0.66  1.0

data_CaNb2Ni
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.41
_cell_length_b   3.96
_cell_length_c   8.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaNb2Ni
_chemical_formula_sum   'Ca2 Nb4 Ni2'
_cell_volume   152.28
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, z'
  3  'x, -y, z'
  4  '-x, y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, z'
  7  'x+1/2, -y+1/2, z'
  8  '-x+1/2, y+1/2, 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  2  0.0  0.0  0.51  1.0
  Nb  Nb1  2  0.0  0.0  0.22  1.0
  Nb  Nb2  2  0.49  0.5  0.4  1.0
  Ni  Ni3  2  0.49  0.5  0.66  1.0

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