data_CrTcBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   132.57
_cell_angle_beta   132.57
_cell_angle_gamma   69.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrTcBr2
_chemical_formula_sum   'Cr1 Tc1 Br2'
_cell_volume   68.64
_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  Cr2  1  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.03  0.0  0.08  1.0
  Br  Br0  1  0.0  0.0  0.16  1.0
  Br  Br1  1  0.0  0.03  0.08  1.0

data_CrTcBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.06
_cell_length_b   4.06
_cell_length_c   5.05
_cell_angle_alpha   113.71
_cell_angle_beta   113.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrTcBr2
_chemical_formula_sum   'Cr1 Tc1 Br2'
_cell_volume   68.64
_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  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.08  0.05  0.05  1.0
  Br  Br2  1  0.05  0.08  0.05  1.0
  Br  Br3  1  0.16  0.16  0.16  1.0

Cr Tc Br Br