data_YZr2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.78
_cell_length_b   5.78
_cell_length_c   5.78
_cell_angle_alpha   137.86
_cell_angle_beta   137.86
_cell_angle_gamma   61.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZr2Tc
_chemical_formula_sum   'Y1 Zr2 Tc1'
_cell_volume   85.82
_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
  Y  Y1  1  0.0  0.0  0.0  1.0
  Zr  Zr2  1  0.08  0.0  0.49  1.0
  Zr  Zr3  1  0.0  0.0  0.97  1.0
  Tc  Tc0  1  0.0  0.08  0.49  1.0

data_YZr2Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.15
_cell_length_b   4.15
_cell_length_c   5.78
_cell_angle_alpha   111.07
_cell_angle_beta   111.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YZr2Tc
_chemical_formula_sum   'Y1 Zr2 Tc1'
_cell_volume   85.82
_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
  Y  Y0  1  0.0  0.0  0.0  1.0
  Zr  Zr1  1  0.49  0.41  0.41  1.0
  Zr  Zr2  1  0.97  0.97  0.97  1.0
  Tc  Tc3  1  0.41  0.49  0.41  1.0

Y Zr Zr Tc