data_TaSb2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   3.28
_cell_angle_alpha   100.42
_cell_angle_beta   100.42
_cell_angle_gamma   99.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSb2Se
_chemical_formula_sum   'Ta1 Sb2 Se1'
_cell_volume   89.11
_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  0.47  0.0  0.0  1.0
  Sb  Sb0  1  0.28  0.96  0.57  1.0
  Sb  Sb1  1  0.28  0.04  0.57  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_TaSb2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   99.19
_cell_angle_beta   100.42
_cell_angle_gamma   100.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaSb2Se
_chemical_formula_sum   'Ta1 Sb2 Se1'
_cell_volume   89.11
_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  0.47  0.0  1.0
  Sb  Sb1  1  0.57  0.28  0.04  1.0
  Sb  Sb2  1  0.57  0.28  0.96  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

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