data_SrTc2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.41
_cell_length_b   5.74
_cell_length_c   4.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTc2Br
_chemical_formula_sum   'Sr1 Tc2 Br1'
_cell_volume   87.68
_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
  Sr  Sr1  1  0.7  0.0  0.24  1.0
  Tc  Tc2  1  0.86  0.87  0.33  1.0
  Tc  Tc3  1  0.55  0.87  0.14  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_SrTc2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   4.47
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTc2Br
_chemical_formula_sum   'Sr1 Tc2 Br1'
_cell_volume   87.68
_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
  Sr  Sr0  1  0.3  0.76  0.0  1.0
  Tc  Tc1  1  0.14  0.67  0.13  1.0
  Tc  Tc2  1  0.45  0.86  0.13  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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