data_TcMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.62
_cell_length_b   5.18
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcMo3
_chemical_formula_sum   'Tc2 Mo6'
_cell_volume   126.48
_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  Tc6  1  0.31  0.0  0.8  1.0
  Tc  Tc7  1  0.0  0.59  0.47  1.0
  Mo  Mo0  1  0.0  0.0  0.32  1.0
  Mo  Mo1  1  0.31  0.24  0.51  1.0
  Mo  Mo2  1  0.0  0.35  0.77  1.0
  Mo  Mo3  1  0.31  0.59  0.96  1.0
  Mo  Mo4  1  0.31  0.94  0.51  1.0
  Mo  Mo5  1  0.0  0.84  0.77  1.0

data_TcMo3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.62
_cell_length_b   5.18
_cell_length_c   5.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcMo3
_chemical_formula_sum   'Tc2 Mo6'
_cell_volume   126.48
_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  0.59  0.47  1.0
  Tc  Tc1  1  0.31  0.0  0.8  1.0
  Mo  Mo2  1  0.0  0.0  0.32  1.0
  Mo  Mo3  1  0.0  0.35  0.77  1.0
  Mo  Mo4  1  0.0  0.84  0.77  1.0
  Mo  Mo5  1  0.31  0.24  0.51  1.0
  Mo  Mo6  1  0.31  0.59  0.96  1.0
  Mo  Mo7  1  0.31  0.94  0.51  1.0

Tc Tc Mo Mo Mo Mo Mo Mo
Tc Tc Mo Mo Mo Mo Mo Mo 0 7 o - o 0 6 o - o 0 4 o o o 0 5 o - o 1 3 o o o 1 4 o o o 1 2 o + o 1 7 o o o 1 6 o o o 2 6 o - o 2 3 o o o 3 6 o - o 3 4 o o o 4 5 o o o 5 7 o o o 6 7 o o o 