data_Cr2TcBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   2.85
_cell_length_c   8.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2TcBr
_chemical_formula_sum   'Cr2 Tc1 Br1'
_cell_volume   60.52
_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
  Cr  Cr1  1  0.55  0.0  0.21  1.0
  Cr  Cr2  1  0.55  0.0  0.95  1.0
  Tc  Tc3  1  0.0  0.0  0.08  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Cr2TcBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   2.85
_cell_length_c   8.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2TcBr
_chemical_formula_sum   'Cr2 Tc1 Br1'
_cell_volume   60.52
_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
  Cr  Cr0  1  0.55  0.0  0.21  1.0
  Cr  Cr1  1  0.55  0.0  0.95  1.0
  Tc  Tc2  1  0.0  0.0  0.08  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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