data_TaNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   6.34
_cell_angle_alpha   106.3
_cell_angle_beta   106.3
_cell_angle_gamma   31.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNi
_chemical_formula_sum   'Ta3 Ni3'
_cell_volume   87.73
_cell_formula_units_Z   3
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  Ta3  1  0.17  0.0  0.08  1.0
  Ta  Ta4  1  0.18  0.0  0.68  1.0
  Ta  Ta5  1  0.73  0.0  0.66  1.0
  Ni  Ni0  1  0.05  0.0  0.05  1.0
  Ni  Ni1  1  0.45  0.0  0.63  1.0
  Ni  Ni2  1  0.13  0.0  0.06  1.0

data_TaNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   5.26
_cell_length_c   6.34
_cell_angle_alpha   106.3
_cell_angle_beta   90.0
_cell_angle_gamma   105.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNi
_chemical_formula_sum   'Ta3 Ni3'
_cell_volume   87.73
_cell_formula_units_Z   3
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  Ta0  1  0.0  0.27  0.34  1.0
  Ta  Ta1  1  0.0  0.82  0.32  1.0
  Ta  Ta2  1  0.0  0.83  0.92  1.0
  Ni  Ni3  1  0.0  0.55  0.37  1.0
  Ni  Ni4  1  0.0  0.87  0.94  1.0
  Ni  Ni5  1  0.0  0.95  0.95  1.0

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