data_TiSn2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65
_cell_length_b   5.65
_cell_length_c   3.24
_cell_angle_alpha   100.67
_cell_angle_beta   100.67
_cell_angle_gamma   115.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSn2As
_chemical_formula_sum   'Ti1 Sn2 As1'
_cell_volume   87.3
_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
  Sn  Sn1  1  0.94  0.61  0.52  1.0
  Sn  Sn2  1  0.94  0.39  0.52  1.0
  As  As0  1  0.01  0.0  0.0  1.0

data_TiSn2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.24
_cell_length_b   5.65
_cell_length_c   5.65
_cell_angle_alpha   115.67
_cell_angle_beta   100.67
_cell_angle_gamma   100.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSn2As
_chemical_formula_sum   'Ti1 Sn2 As1'
_cell_volume   87.3
_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
  Sn  Sn1  1  0.52  0.94  0.39  1.0
  Sn  Sn2  1  0.52  0.94  0.61  1.0
  As  As3  1  0.0  0.01  0.0  1.0

Ti Sn Sn As
Ti Sn Sn As 0 3 o o o 1 2 o o o 