data_NaTi2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   135.92
_cell_angle_beta   135.92
_cell_angle_gamma   64.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTi2As
_chemical_formula_sum   'Na1 Ti2 As1'
_cell_volume   70.24
_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
  Na  Na1  1  0.0  0.0  0.0  1.0
  Ti  Ti2  1  0.98  0.0  0.24  1.0
  Ti  Ti3  1  0.0  0.0  0.47  1.0
  As  As0  1  0.0  0.98  0.24  1.0

data_NaTi2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.96
_cell_length_b   3.96
_cell_length_c   5.28
_cell_angle_alpha   112.04
_cell_angle_beta   112.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaTi2As
_chemical_formula_sum   'Na1 Ti2 As1'
_cell_volume   70.24
_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
  Na  Na0  1  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.24  0.26  0.26  1.0
  Ti  Ti2  1  0.47  0.47  0.47  1.0
  As  As3  1  0.26  0.24  0.26  1.0

Na Ti Ti As
Na Ti Ti As 0 1 - o o 0 3 o - o 1 3 + - o 1 2 + o o 2 3 o - o 