data_Cr2TcBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82
_cell_length_b   2.82
_cell_length_c   8.37
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2TcBr
_chemical_formula_sum   'Cr2 Tc1 Br1'
_cell_volume   59.9
_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  0.5  0.0  0.13  1.0
  Cr  Cr2  1  0.0  0.0  0.4  1.0
  Tc  Tc3  1  0.5  0.0  0.47  1.0
  Br  Br0  1  0.0  0.0  0.93  1.0

data_Cr2TcBr
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.82
_cell_length_b   8.37
_cell_length_c   2.82
_cell_angle_alpha   90.0
_cell_angle_beta   115.48
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   Cr2TcBr
_chemical_formula_sum   'Cr2 Tc1 Br1'
_cell_volume   59.9
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  0.0  0.6  0.0  1.0
  Cr  Cr1  1  0.5  0.87  0.0  1.0
  Tc  Tc2  1  0.5  0.53  0.0  1.0
  Br  Br3  1  0.0  0.07  0.0  1.0

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