data_Zr2TcMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.64
_cell_length_b   4.64
_cell_length_c   5.5
_cell_angle_alpha   102.72
_cell_angle_beta   102.72
_cell_angle_gamma   40.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TcMo
_chemical_formula_sum   'Zr2 Tc1 Mo1'
_cell_volume   74.92
_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  Zr2  1  0.18  0.0  0.99  1.0
  Zr  Zr3  1  0.23  0.0  0.36  1.0
  Tc  Tc1  1  0.71  0.0  0.68  1.0
  Mo  Mo0  1  0.0  0.0  0.0  1.0

data_Zr2TcMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.22
_cell_length_b   4.64
_cell_length_c   5.5
_cell_angle_alpha   102.72
_cell_angle_beta   90.0
_cell_angle_gamma   110.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2TcMo
_chemical_formula_sum   'Zr2 Tc1 Mo1'
_cell_volume   74.92
_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  0.77  0.64  1.0
  Zr  Zr1  1  0.0  0.82  0.01  1.0
  Tc  Tc2  1  0.0  0.29  0.32  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0

Zr Zr Tc Mo
Zr Zr Tc Mo 0 3 o o + 0 1 o o + 1 3 o o o 2 3 + o + 