data_Mn2TcBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   4.46
_cell_length_c   4.85
_cell_angle_alpha   90.0
_cell_angle_beta   93.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2TcBr
_chemical_formula_sum   'Mn2 Tc1 Br1'
_cell_volume   65.68
_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
  Mn  Mn1  1  0.45  0.23  0.74  1.0
  Mn  Mn2  1  0.44  0.0  0.51  1.0
  Tc  Tc3  1  0.02  0.23  0.15  1.0
  Br  Br0  1  0.01  0.0  0.7  1.0

data_Mn2TcBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.46
_cell_length_c   4.85
_cell_angle_alpha   90.0
_cell_angle_beta   93.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2TcBr
_chemical_formula_sum   'Mn2 Tc1 Br1'
_cell_volume   65.68
_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
  Mn  Mn0  1  0.44  0.0  0.51  1.0
  Mn  Mn1  1  0.45  0.23  0.74  1.0
  Tc  Tc2  1  0.02  0.23  0.15  1.0
  Br  Br3  1  0.01  0.0  0.7  1.0

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