data_MnTc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.4
_cell_length_b   5.4
_cell_length_c   4.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnTc3
_chemical_formula_sum   'Mn2 Tc6'
_cell_volume   109.62
_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
  Mn  Mn0  1  0.7  0.56  0.25  1.0
  Mn  Mn1  1  0.0  0.12  0.08  1.0
  Tc  Tc2  1  0.0  0.58  0.25  1.0
  Tc  Tc3  1  0.7  0.1  0.08  1.0
  Tc  Tc4  1  0.33  0.89  0.25  1.0
  Tc  Tc5  1  0.37  0.79  0.08  1.0
  Tc  Tc6  1  0.67  0.89  0.25  1.0
  Tc  Tc7  1  0.03  0.79  0.08  1.0

data_MnTc3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.33
_cell_length_b   5.4
_cell_length_c   5.4
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MnTc3
_chemical_formula_sum   'Mn2 Tc6'
_cell_volume   109.62
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Mn  Mn0  2  0.08  0.35  0.22  1.0
  Tc  Tc1  2  0.08  0.32  0.55  1.0
  Tc  Tc2  2  0.08  0.65  0.24  1.0
  Tc  Tc3  2  0.08  0.98  0.55  1.0

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