data_Al2TcAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.6
_cell_length_b   8.6
_cell_length_c   8.6
_cell_angle_alpha   19.91
_cell_angle_beta   19.91
_cell_angle_gamma   19.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2TcAs
_chemical_formula_sum   'Al2 Tc1 As1'
_cell_volume   64.58
_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  0.14  1.0
  Al  Al1  1  0.0  0.0  0.15  1.0
  Tc  Tc3  1  0.0  0.0  0.64  1.0
  As  As2  1  0.0  0.0  0.0  1.0

data_Al2TcAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.15
_cell_length_b   2.97
_cell_length_c   8.6
_cell_angle_alpha   90.0
_cell_angle_beta   101.52
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Al2TcAs
_chemical_formula_sum   'Al4 Tc2 As2'
_cell_volume   129.16
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.85  1.0
  Al  Al1  2  0.0  0.0  0.86  1.0
  Tc  Tc2  2  0.0  0.0  0.36  1.0
  As  As3  2  0.0  0.0  0.0  1.0

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