data_Ba2MnTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   119.4
_cell_angle_beta   119.4
_cell_angle_gamma   91.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MnTc
_chemical_formula_sum   'Ba2 Mn1 Tc1'
_cell_volume   98.94
_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
  Ba  Ba0  1  0.0  0.0  0.63  1.0
  Ba  Ba1  1  0.0  0.61  0.81  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.61  0.0  0.81  1.0

data_Ba2MnTc
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   91.03
_cell_angle_beta   119.4
_cell_angle_gamma   119.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2MnTc
_chemical_formula_sum   'Ba2 Mn1 Tc1'
_cell_volume   98.94
_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
  Ba  Ba0  1  0.63  0.0  0.0  1.0
  Ba  Ba1  1  0.81  0.0  0.61  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.81  0.61  0.0  1.0

Ba Ba Mn Tc
Ba Ba Mn Tc 0 2 o o + 1 2 o + + 2 3 - o - 