data_TaNi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   4.74
_cell_length_c   4.74
_cell_angle_alpha   42.98
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNi2B
_chemical_formula_sum   'Ta1 Ni2 B1'
_cell_volume   46.63
_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  Ta3  1  0.52  0.0  0.97  1.0
  Ni  Ni1  1  0.52  0.0  0.7  1.0
  Ni  Ni2  1  0.0  0.0  0.13  1.0
  B  B0  1  0.0  0.0  0.01  1.0

data_TaNi2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   3.47
_cell_length_c   4.74
_cell_angle_alpha   111.49
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaNi2B
_chemical_formula_sum   'Ta1 Ni2 B1'
_cell_volume   46.63
_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  Ta0  1  0.48  0.97  0.97  1.0
  Ni  Ni1  1  0.0  0.13  0.13  1.0
  Ni  Ni2  1  0.48  0.7  0.7  1.0
  B  B3  1  0.0  0.01  0.01  1.0

Ta Ni Ni B