data_Ti2NiAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.66
_cell_length_b   4.66
_cell_length_c   4.66
_cell_angle_alpha   130.21
_cell_angle_beta   130.21
_cell_angle_gamma   73.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2NiAs
_chemical_formula_sum   'Ti2 Ni1 As1'
_cell_volume   57.53
_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  0.96  0.0  0.87  1.0
  Ti  Ti3  1  0.0  0.96  0.87  1.0
  Ni  Ni1  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.74  1.0

data_Ti2NiAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.55
_cell_length_b   5.55
_cell_length_c   4.66
_cell_angle_alpha   90.0
_cell_angle_beta   126.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2NiAs
_chemical_formula_sum   'Ti4 Ni2 As2'
_cell_volume   115.06
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.11  0.02  0.09  1.0
  Ni  Ni1  2  0.0  0.0  0.0  1.0
  As  As2  2  0.26  0.0  0.26  1.0

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