data_AlCrTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   144.48
_cell_angle_beta   131.19
_cell_angle_gamma   61.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCrTc2
_chemical_formula_sum   'Al1 Cr1 Tc2'
_cell_volume   54.64
_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
  Al  Al0  1  0.0  0.0  0.03  1.0
  Cr  Cr1  1  0.53  0.0  0.21  1.0
  Tc  Tc2  1  0.0  0.0  0.26  1.0
  Tc  Tc3  1  0.0  0.07  0.11  1.0

data_AlCrTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   4.15
_cell_length_c   5.02
_cell_angle_alpha   114.4
_cell_angle_beta   107.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlCrTc2
_chemical_formula_sum   'Al1 Cr1 Tc2'
_cell_volume   54.64
_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
  Al  Al0  1  0.97  0.97  0.97  1.0
  Cr  Cr1  1  0.32  0.79  0.32  1.0
  Tc  Tc2  1  0.74  0.74  0.74  1.0
  Tc  Tc3  1  0.89  0.96  0.96  1.0

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