data_TaIn2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.68
_cell_length_b   7.68
_cell_length_c   7.68
_cell_angle_alpha   156.53
_cell_angle_beta   147.64
_cell_angle_gamma   40.36
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaIn2Se
_chemical_formula_sum   'Ta1 In2 Se1'
_cell_volume   96.39
_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
  Ta  Ta3  1  0.0  0.0  0.21  1.0
  In  In0  1  0.0  0.14  0.67  1.0
  In  In1  1  0.56  0.0  0.53  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_TaIn2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.28
_cell_length_c   7.68
_cell_angle_alpha   106.18
_cell_angle_beta   101.73
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaIn2Se
_chemical_formula_sum   'Ta1 In2 Se1'
_cell_volume   96.39
_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
  Ta  Ta0  1  0.0  0.21  0.21  1.0
  In  In1  1  0.0  0.53  0.97  1.0
  In  In2  1  0.86  0.53  0.53  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Ta In In Se
Ta In In Se 0 3 o o o 0 1 o - - 0 1 o o o 1 2 - o o 1 1 o + + 2 3 o o o 2 3 + o + 