data_ZnTcBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29
_cell_length_b   6.29
_cell_length_c   6.29
_cell_angle_alpha   151.64
_cell_angle_beta   151.64
_cell_angle_gamma   40.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnTcBr
_chemical_formula_sum   'Zn1 Tc1 Br1'
_cell_volume   56.14
_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
  Zn  Zn2  1  0.0  0.0  0.5  1.0
  Tc  Tc1  1  0.0  0.0  0.89  1.0
  Br  Br0  1  0.0  0.0  0.42  1.0

data_ZnTcBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   6.29
_cell_angle_alpha   90.0
_cell_angle_beta   110.27
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZnTcBr
_chemical_formula_sum   'Zn2 Tc2 Br2'
_cell_volume   112.28
_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
  Zn  Zn0  2  0.0  0.0  0.5  1.0
  Tc  Tc1  2  0.0  0.0  0.11  1.0
  Br  Br2  2  0.0  0.0  0.58  1.0

Zn Tc Br
Zn Tc Br 0 2 o o o 0 1 o o o 1 1 + o + 1 1 o + + 1 2 o o o 1 2 o o + 