data_TaNi5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   4.63
_cell_length_c   3.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNi5
_chemical_formula_sum   'Ta1 Ni5'
_cell_volume   73.51
_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
  Ta  Ta5  1  0.0  0.0  0.0  1.0
  Ni  Ni0  1  0.16  0.01  0.98  1.0
  Ni  Ni1  1  0.32  0.34  0.0  1.0
  Ni  Ni2  1  0.84  0.01  0.98  1.0
  Ni  Ni3  1  0.32  0.0  0.98  1.0
  Ni  Ni4  1  0.0  0.67  0.0  1.0

data_TaNi5
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.63
_cell_length_b   8.02
_cell_length_c   3.96
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TaNi5
_chemical_formula_sum   'Ta2 Ni10'
_cell_volume   147.02
_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
  Ta  Ta0  2  0.0  0.0  0.0  1.0
  Ni  Ni1  4  0.15  0.83  -0.0  1.0
  Ni  Ni2  2  0.16  0.0  0.98  1.0
  Ni  Ni3  2  0.32  0.0  0.98  1.0
  Ni  Ni4  2  0.34  0.5  0.98  1.0

Ta Ni Ni Ni Ni Ni
Ta Ni Ni Ni Ni Ni 0 3 - o - 0 1 o o - 0 2 o o o 0 5 o - o 1 4 o o o 1 2 o o + 1 5 o - + 2 4 o o - 4 5 o - + 