data_TiTe2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.72
_cell_length_b   7.72
_cell_length_c   4.48
_cell_angle_alpha   97.61
_cell_angle_beta   97.61
_cell_angle_gamma   24.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTe2As
_chemical_formula_sum   'Ti1 Te2 As1'
_cell_volume   108.77
_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  Te1  1  0.75  0.0  0.57  1.0
  Te  Te2  1  0.75  0.0  0.87  1.0
  As  As0  1  0.25  0.0  0.22  1.0

data_TiTe2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   4.48
_cell_length_c   7.72
_cell_angle_alpha   97.61
_cell_angle_beta   102.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiTe2As
_chemical_formula_sum   'Ti1 Te2 As1'
_cell_volume   108.77
_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  0.0  0.57  0.75  1.0
  Te  Te2  1  0.0  0.87  0.75  1.0
  As  As3  1  0.0  0.22  0.25  1.0

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