data_Ti2TcAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   142.23
_cell_angle_beta   133.19
_cell_angle_gamma   61.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TcAs
_chemical_formula_sum   'Ti2 Tc1 As1'
_cell_volume   61.41
_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
  Ti  Ti2  1  0.0  0.0  0.38  1.0
  Ti  Ti3  1  0.0  0.06  0.18  1.0
  Tc  Tc1  1  0.68  0.0  0.3  1.0
  As  As0  1  0.0  0.0  0.03  1.0

data_Ti2TcAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.35
_cell_length_b   4.12
_cell_length_c   5.18
_cell_angle_alpha   113.41
_cell_angle_beta   108.89
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TcAs
_chemical_formula_sum   'Ti2 Tc1 As1'
_cell_volume   61.41
_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
  Ti  Ti0  1  0.62  0.62  0.62  1.0
  Ti  Ti1  1  0.82  0.87  0.87  1.0
  Tc  Tc2  1  0.38  0.7  0.38  1.0
  As  As3  1  0.97  0.97  0.97  1.0

Ti Ti Tc As
Ti Ti Tc As 0 1 o o o 0 2 - o o 1 3 o o o 