data_AlCrTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.91
_cell_angle_alpha   137.02
_cell_angle_beta   137.02
_cell_angle_gamma   62.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCrTc2
_chemical_formula_sum   'Al1 Cr1 Tc2'
_cell_volume   54.44
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.8  0.0  0.1  1.0
  Tc  Tc2  1  0.0  0.0  0.2  1.0
  Tc  Tc3  1  0.0  0.8  0.1  1.0

data_AlCrTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   3.6
_cell_length_c   4.91
_cell_angle_alpha   111.49
_cell_angle_beta   111.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCrTc2
_chemical_formula_sum   'Al1 Cr1 Tc2'
_cell_volume   54.44
_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
  Al  Al0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.9  0.0  0.7  1.0
  Tc  Tc2  1  0.7  0.8  0.7  1.0
  Tc  Tc3  1  0.8  0.0  0.8  1.0

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