data_Fe2TeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   129.13
_cell_angle_beta   109.26
_cell_angle_gamma   92.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2TeSe
_chemical_formula_sum   'Fe2 Te1 Se1'
_cell_volume   73.79
_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
  Fe  Fe0  1  0.04  0.0  0.28  1.0
  Fe  Fe1  1  0.0  0.75  0.01  1.0
  Te  Te3  1  0.0  0.0  0.29  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0

data_Fe2TeSe
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.08
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   70.74
_cell_angle_beta   64.57
_cell_angle_gamma   64.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2TeSe
_chemical_formula_sum   'Fe2 Te1 Se1'
_cell_volume   73.79
_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
  Fe  Fe0  1  0.01  0.0  0.74  1.0
  Fe  Fe1  1  0.24  0.04  0.72  1.0
  Te  Te2  1  0.29  0.0  0.71  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

Fe Fe Te Se
Fe Fe Te Se 0 2 o o o 0 1 o - o 0 3 o o o 1 3 o + o 1 2 o + o 2 3 o o o 