data_TaInS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   3.36
_cell_length_c   16.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaInS2
_chemical_formula_sum   'Ta2 In2 S4'
_cell_volume   163.17
_cell_formula_units_Z   2
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
  Ta  Ta0  1  0.0  0.0  0.54  1.0
  Ta  Ta1  1  0.0  0.0  0.18  1.0
  In  In2  1  0.0  0.0  0.0  1.0
  In  In3  1  0.0  0.0  0.36  1.0
  S  S4  1  0.68  0.97  0.11  1.0
  S  S5  1  0.0  0.94  0.6  1.0
  S  S6  1  0.0  0.94  0.75  1.0
  S  S7  1  0.68  0.97  0.96  1.0

data_TaInS2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   3.36
_cell_length_c   16.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaInS2
_chemical_formula_sum   'Ta2 In2 S4'
_cell_volume   163.17
_cell_formula_units_Z   2
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
  Ta  Ta0  1  0.0  0.0  0.18  1.0
  Ta  Ta1  1  0.0  0.0  0.54  1.0
  In  In2  1  0.0  0.0  0.0  1.0
  In  In3  1  0.0  0.0  0.36  1.0
  S  S4  1  -0.0  0.94  0.6  1.0
  S  S5  1  -0.0  0.94  0.75  1.0
  S  S6  1  0.68  0.97  0.11  1.0
  S  S7  1  0.68  0.97  0.96  1.0

Ta Ta In In S S S S
Ta Ta In In S S S S 0 5 o - o 0 3 o o o 1 4 - - o 1 3 o o o 2 7 - - - 3 3 + + o 3 3 o + o 3 3 + o o 5 6 o o o 6 6 + + o 6 6 o + o 6 6 + o o 