data_TcMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcMo
_chemical_formula_sum   'Tc2 Mo2'
_cell_volume   70.41
_cell_formula_units_Z   2
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  Tc2  1  0.95  0.13  0.99  1.0
  Tc  Tc3  1  0.0  0.26  0.33  1.0
  Mo  Mo0  1  0.0  0.0  0.66  1.0
  Mo  Mo1  1  0.0  0.0  0.0  1.0

data_TcMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.91
_cell_length_b   3.91
_cell_length_c   5.32
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcMo
_chemical_formula_sum   'Tc2 Mo2'
_cell_volume   70.41
_cell_formula_units_Z   2
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  Tc0  1  0.0  0.26  0.33  1.0
  Tc  Tc1  1  0.95  0.13  0.99  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.66  1.0

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