data_NaCo2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   2.45
_cell_angle_alpha   98.65
_cell_angle_beta   98.65
_cell_angle_gamma   119.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCo2Ni
_chemical_formula_sum   'Na1 Co2 Ni1'
_cell_volume   50.83
_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
  Na  Na2  1  0.0  0.0  0.0  1.0
  Co  Co0  1  0.9  0.85  0.17  1.0
  Co  Co1  1  0.9  0.15  0.17  1.0
  Ni  Ni3  1  0.52  0.0  0.0  1.0

data_NaCo2Ni
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.45
_cell_length_b   4.91
_cell_length_c   4.99
_cell_angle_alpha   116.35
_cell_angle_beta   98.65
_cell_angle_gamma   101.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCo2Ni
_chemical_formula_sum   'Na1 Co2 Ni1'
_cell_volume   50.83
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Co  Co1  1  0.02  0.85  0.74  1.0
  Co  Co2  1  0.32  0.15  0.05  1.0
  Ni  Ni3  1  0.0  0.0  0.52  1.0

Na Co Co Ni