data_TcNi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.6
_cell_length_b   4.6
_cell_length_c   4.6
_cell_angle_alpha   138.13
_cell_angle_beta   138.13
_cell_angle_gamma   60.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcNi2B
_chemical_formula_sum   'Tc1 Ni2 B1'
_cell_volume   42.85
_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
  Tc  Tc3  1  0.0  0.0  0.97  1.0
  Ni  Ni1  1  0.64  0.0  0.98  1.0
  Ni  Ni2  1  0.0  0.64  0.98  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_TcNi2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.65
_cell_length_b   4.65
_cell_length_c   4.6
_cell_angle_alpha   90.0
_cell_angle_beta   120.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TcNi2B
_chemical_formula_sum   'Tc2 Ni4 B2'
_cell_volume   85.71
_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
  Tc  Tc0  2  0.03  0.0  0.03  1.0
  Ni  Ni1  4  0.34  0.32  0.66  1.0
  B  B2  2  0.0  0.0  0.0  1.0

Tc Ni Ni B