data_TiTeAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98
_cell_length_b   5.98
_cell_length_c   5.98
_cell_angle_alpha   145.41
_cell_angle_beta   133.88
_cell_angle_gamma   58.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTeAs2
_chemical_formula_sum   'Ti1 Te1 As2'
_cell_volume   86.63
_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
  Te  Te2  1  0.0  0.0  0.2  1.0
  As  As0  1  0.78  0.0  1.0  1.0
  As  As1  1  0.0  0.34  0.21  1.0

data_TiTeAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   4.68
_cell_length_c   5.98
_cell_angle_alpha   113.06
_cell_angle_beta   107.29
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTeAs2
_chemical_formula_sum   'Ti1 Te1 As2'
_cell_volume   86.63
_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
  Te  Te1  1  0.8  0.8  0.8  1.0
  As  As2  1  0.78  0.0  0.78  1.0
  As  As3  1  0.79  0.13  0.13  1.0

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