data_ZrTi2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.48
_cell_length_b   5.48
_cell_length_c   5.48
_cell_angle_alpha   145.65
_cell_angle_beta   129.62
_cell_angle_gamma   62.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTi2Tc
_chemical_formula_sum   'Zr1 Ti2 Tc1'
_cell_volume   70.6
_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
  Zr  Zr3  1  0.0  0.0  0.89  1.0
  Ti  Ti1  1  0.0  0.0  0.07  1.0
  Ti  Ti2  1  0.62  0.0  0.34  1.0
  Tc  Tc0  1  0.0  0.33  0.43  1.0

data_ZrTi2Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.66
_cell_length_c   5.48
_cell_angle_alpha   115.19
_cell_angle_beta   107.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrTi2Tc
_chemical_formula_sum   'Zr1 Ti2 Tc1'
_cell_volume   70.6
_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
  Zr  Zr0  1  0.0  0.89  0.89  1.0
  Ti  Ti1  1  0.0  0.07  0.07  1.0
  Ti  Ti2  1  0.0  0.34  0.72  1.0
  Tc  Tc3  1  0.67  0.1  0.1  1.0

Zr Ti Ti Tc
Zr Ti Ti Tc 0 1 o o + 0 2 o o + 0 2 - o o 1 3 o o o 1 2 o o o 1 2 - o - 2 3 o - - 2 3 o o o 2 3 + o o 