data_BeTcBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23
_cell_length_b   3.23
_cell_length_c   7.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BeTcBr2
_chemical_formula_sum   'Be1 Tc1 Br2'
_cell_volume   79.75
_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
  Be  Be0  1  0.0  0.0  0.22  1.0
  Tc  Tc3  1  0.61  0.61  0.39  1.0
  Br  Br1  1  0.61  0.61  0.88  1.0
  Br  Br2  1  0.0  0.0  0.62  1.0

data_BeTcBr2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   7.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BeTcBr2
_chemical_formula_sum   'Be2 Tc2 Br4'
_cell_volume   159.5
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Be  Be0  2  0.0  0.0  0.22  1.0
  Tc  Tc1  2  0.11  0.5  0.39  1.0
  Br  Br2  2  0.0  0.0  0.62  1.0
  Br  Br3  2  0.11  0.5  0.88  1.0

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