data_NaTaNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.13
_cell_length_b   3.13
_cell_length_c   8.66
_cell_angle_alpha   95.46
_cell_angle_beta   95.46
_cell_angle_gamma   52.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTaNi2
_chemical_formula_sum   'Na1 Ta1 Ni2'
_cell_volume   66.89
_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
  Ta  Ta3  1  0.34  0.0  0.3  1.0
  Ni  Ni1  1  0.7  0.0  0.15  1.0
  Ni  Ni2  1  0.98  0.0  0.46  1.0

data_NaTaNi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   3.13
_cell_length_c   8.66
_cell_angle_alpha   95.46
_cell_angle_beta   90.0
_cell_angle_gamma   116.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTaNi2
_chemical_formula_sum   'Na1 Ta1 Ni2'
_cell_volume   66.89
_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
  Ta  Ta1  1  0.0  0.66  0.7  1.0
  Ni  Ni2  1  0.0  0.02  0.54  1.0
  Ni  Ni3  1  0.0  0.3  0.85  1.0

Na Ta Ni Ni