data_CrFeTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.57
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   99.8
_cell_angle_beta   99.8
_cell_angle_gamma   33.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFeTc2
_chemical_formula_sum   'Cr1 Fe1 Tc2'
_cell_volume   52.29
_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  0.92  0.0  0.21  1.0
  Fe  Fe1  1  0.38  0.0  0.15  1.0
  Tc  Tc2  1  0.05  0.0  0.06  1.0
  Tc  Tc3  1  0.56  0.0  0.34  1.0

data_CrFeTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.66
_cell_length_b   4.57
_cell_length_c   4.57
_cell_angle_alpha   99.8
_cell_angle_beta   90.0
_cell_angle_gamma   106.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFeTc2
_chemical_formula_sum   'Cr1 Fe1 Tc2'
_cell_volume   52.29
_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  0.08  0.79  1.0
  Fe  Fe1  1  0.0  0.62  0.85  1.0
  Tc  Tc2  1  0.0  0.44  0.66  1.0
  Tc  Tc3  1  0.0  0.95  0.94  1.0

Cr Fe Tc Tc
Cr Fe Tc Tc 0 2 + o o 1 3 o o o 