data_TiNbS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   5.9
_cell_length_c   23.02
_cell_angle_alpha   89.74
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNbS4
_chemical_formula_sum   'Ti1 Nb1 S4'
_cell_volume   460.79
_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  0.93  1.0
  Nb  Nb1  1  0.5  0.5  0.93  1.0
  S  S2  1  0.0  0.33  1.0  1.0
  S  S3  1  0.5  0.16  0.87  1.0
  S  S4  1  0.5  0.84  1.0  1.0
  S  S5  1  0.0  0.67  0.87  1.0

Ti Nb S S S S 0 4 - - o 0 4 o - o 0 3 - o o 0 3 o o o 0 5 o - o 0 2 o o o 1 2 o o o 1 2 + o o 1 5 o o o 1 5 + o o 1 3 o o o 1 4 o o o 
data_TiNbS4
_symmetry_space_group_name_H-M   P2/m
_cell_length_a   5.9
_cell_length_b   3.39
_cell_length_c   23.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.26
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   10
_chemical_formula_structural   TiNbS4
_chemical_formula_sum   'Ti1 Nb1 S4'
_cell_volume   460.79
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  '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
  Nb  Nb1  1  0.5  0.5  0.0  1.0
  S  S2  2  0.16  0.5  0.06  1.0
  S  S3  2  0.33  0.0  0.93  1.0

Ti Nb S S S S