data_TcMo5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.54
_cell_angle_alpha   51.29
_cell_angle_beta   51.29
_cell_angle_gamma   51.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcMo5
_chemical_formula_sum   'Tc1 Mo5'
_cell_volume   95.37
_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
  Tc  Tc5  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.6  0.0  0.19  1.0
  Mo  Mo1  1  0.2  0.62  0.19  1.0
  Mo  Mo2  1  0.2  0.38  0.19  1.0
  Mo  Mo3  1  0.0  0.0  0.78  1.0
  Mo  Mo4  1  0.0  0.0  0.61  1.0

data_TcMo5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.79
_cell_length_b   4.79
_cell_length_c   5.54
_cell_angle_alpha   64.36
_cell_angle_beta   64.36
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcMo5
_chemical_formula_sum   'Tc1 Mo5'
_cell_volume   95.37
_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
  Tc  Tc0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.22  0.78  1.0
  Mo  Mo2  1  0.0  0.39  0.61  1.0
  Mo  Mo3  1  0.0  0.81  0.79  1.0
  Mo  Mo4  1  0.38  0.81  0.01  1.0
  Mo  Mo5  1  0.62  0.81  0.78  1.0

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