data_TiTc2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   4.65
_cell_angle_alpha   109.58
_cell_angle_beta   109.58
_cell_angle_gamma   38.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTc2As
_chemical_formula_sum   'Ti1 Tc2 As1'
_cell_volume   60.11
_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  Ti3  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.39  0.0  0.17  1.0
  Tc  Tc2  1  0.88  0.0  0.18  1.0
  As  As0  1  0.64  0.0  0.18  1.0

data_TiTc2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   4.65
_cell_length_c   4.72
_cell_angle_alpha   109.58
_cell_angle_beta   109.13
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTc2As
_chemical_formula_sum   'Ti1 Tc2 As1'
_cell_volume   60.11
_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  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.0  0.17  0.39  1.0
  Tc  Tc2  1  0.0  0.18  0.88  1.0
  As  As3  1  0.0  0.18  0.64  1.0

Ti Tc Tc As