data_Ta2TeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63
_cell_length_b   4.25
_cell_length_c   6.87
_cell_angle_alpha   90.0
_cell_angle_beta   91.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TeSe
_chemical_formula_sum   'Ta2 Te1 Se1'
_cell_volume   105.75
_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  Ta1  1  0.43  0.12  0.64  1.0
  Ta  Ta2  1  0.24  0.0  0.96  1.0
  Te  Te3  1  0.24  0.12  0.84  1.0
  Se  Se0  1  0.22  0.0  0.86  1.0

data_Ta2TeSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   4.25
_cell_length_c   6.87
_cell_angle_alpha   90.0
_cell_angle_beta   91.75
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2TeSe
_chemical_formula_sum   'Ta2 Te1 Se1'
_cell_volume   105.75
_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  0.24  0.0  0.96  1.0
  Ta  Ta1  1  0.43  0.12  0.64  1.0
  Te  Te2  1  0.24  0.12  0.84  1.0
  Se  Se3  1  0.22  0.0  0.86  1.0

Ta Ta Te Se
Ta Ta Te Se 0 3 o o o 0 2 o o o 1 3 o o o 2 3 o o o 