data_Tc2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   2.76
_cell_length_c   13.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc2Mo
_chemical_formula_sum   'Tc4 Mo2'
_cell_volume   90.51
_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  0.0  0.6  0.72  1.0
  Tc  Tc3  1  0.0  0.6  0.13  1.0
  Tc  Tc4  1  0.38  0.8  0.55  1.0
  Tc  Tc5  1  0.38  0.8  0.96  1.0
  Mo  Mo0  1  0.0  0.6  0.23  1.0
  Mo  Mo1  1  0.38  0.8  0.45  1.0

data_Tc2Mo
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   4.79
_cell_length_b   2.76
_cell_length_c   13.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   Tc2Mo
_chemical_formula_sum   'Tc8 Mo4'
_cell_volume   181.02
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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  4  0.09  0.0  0.21  1.0
  Tc  Tc1  4  0.09  0.0  0.62  1.0
  Mo  Mo2  4  0.09  0.0  0.11  1.0

Tc Tc Tc Tc Mo Mo
Tc Tc Tc Tc Mo Mo 0 2 - - o 0 2 - o o 0 2 o o o 0 0 + + o 0 0 o + o 0 0 + o o 1 4 o o o 1 3 o o - 1 3 - o - 1 3 - - - 2 5 o o o 3 3 + + o 3 3 o + o 3 3 + o o 