data_Zn2Tc2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.54
_cell_length_b   7.54
_cell_length_c   7.54
_cell_angle_alpha   152.65
_cell_angle_beta   152.65
_cell_angle_gamma   39.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn2Tc2Br
_chemical_formula_sum   'Zn2 Tc2 Br1'
_cell_volume   90.36
_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  Zn3  1  0.0  0.0  0.65  1.0
  Zn  Zn4  1  0.0  0.0  0.57  1.0
  Tc  Tc1  1  0.0  0.78  0.55  1.0
  Tc  Tc2  1  0.78  0.0  0.55  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Zn2Tc2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.04
_cell_length_b   5.04
_cell_length_c   7.54
_cell_angle_alpha   90.0
_cell_angle_beta   109.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Zn2Tc2Br
_chemical_formula_sum   'Zn4 Tc4 Br2'
_cell_volume   180.71
_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  0.07  0.5  0.57  1.0
  Zn  Zn1  2  0.15  0.5  0.65  1.0
  Tc  Tc2  4  0.16  0.39  0.77  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

Zn Zn Tc Tc Br