data_BaTaNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.49
_cell_length_b   9.49
_cell_length_c   9.49
_cell_angle_alpha   19.61
_cell_angle_beta   19.61
_cell_angle_gamma   19.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaTaNi2
_chemical_formula_sum   'Ba1 Ta1 Ni2'
_cell_volume   84.13
_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
  Ba  Ba0  1  0.0  0.0  0.19  1.0
  Ta  Ta3  1  0.0  0.0  0.4  1.0
  Ni  Ni1  1  0.0  0.0  0.26  1.0
  Ni  Ni2  1  0.0  0.0  0.01  1.0

data_BaTaNi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.6
_cell_length_b   3.23
_cell_length_c   9.49
_cell_angle_alpha   90.0
_cell_angle_beta   101.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaTaNi2
_chemical_formula_sum   'Ba2 Ta2 Ni4'
_cell_volume   168.26
_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+1/2, y+1/2, z'
  4  '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
  Ba  Ba0  2  0.0  0.0  0.81  1.0
  Ta  Ta1  2  0.0  0.0  0.6  1.0
  Ni  Ni2  2  0.0  0.0  0.74  1.0
  Ni  Ni3  2  0.0  0.0  0.99  1.0

Ba Ta Ni Ni
Ba Ta Ni Ni 0 2 o o o 0 3 o o o 1 2 o o o 