data_CaNb2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   4.34
_cell_length_c   6.4
_cell_angle_alpha   90.0
_cell_angle_beta   100.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Ni
_chemical_formula_sum   'Ca1 Nb2 Ni1'
_cell_volume   79.43
_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  0.83  0.0  0.61  1.0
  Nb  Nb1  1  0.81  0.17  0.43  1.0
  Nb  Nb2  1  0.84  0.0  0.6  1.0
  Ni  Ni3  1  0.98  0.17  0.8  1.0

data_CaNb2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.34
_cell_length_c   6.4
_cell_angle_alpha   90.0
_cell_angle_beta   100.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2Ni
_chemical_formula_sum   'Ca1 Nb2 Ni1'
_cell_volume   79.43
_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  0.83  0.0  0.61  1.0
  Nb  Nb1  1  0.81  0.17  0.43  1.0
  Nb  Nb2  1  0.84  0.0  0.6  1.0
  Ni  Ni3  1  0.98  0.17  0.8  1.0

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