data_Fe3Te2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.62
_cell_length_b   3.62
_cell_length_c   18.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Te2Se
_chemical_formula_sum   'Fe6 Te4 Se2'
_cell_volume   246.8
_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
  Fe  Fe0  1  0.81  0.0  0.84  1.0
  Fe  Fe1  1  0.81  0.0  0.35  1.0
  Fe  Fe2  1  0.81  0.0  0.62  1.0
  Fe  Fe3  1  0.0  0.81  0.84  1.0
  Fe  Fe4  1  0.0  0.81  0.35  1.0
  Fe  Fe5  1  0.0  0.81  0.62  1.0
  Te  Te6  1  0.81  0.81  0.52  1.0
  Te  Te7  1  0.81  0.81  0.79  1.0
  Te  Te8  1  0.81  0.81  0.01  1.0
  Te  Te9  1  0.0  0.0  0.83  1.0
  Se  Se10  1  0.0  0.0  0.94  1.0
  Se  Se11  1  0.0  0.0  0.21  1.0

data_Fe3Te2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.12
_cell_length_b   5.12
_cell_length_c   18.84
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Fe3Te2Se
_chemical_formula_sum   'Fe12 Te8 Se4'
_cell_volume   493.6
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.4  0.4  0.35  1.0
  Fe  Fe1  4  0.4  0.4  0.62  1.0
  Fe  Fe2  4  0.4  0.4  0.84  1.0
  Te  Te3  2  0.0  0.0  0.83  1.0
  Te  Te4  2  0.31  0.5  0.01  1.0
  Te  Te5  2  0.31  0.5  0.52  1.0
  Te  Te6  2  0.31  0.5  0.79  1.0
  Se  Se7  2  0.0  0.0  0.21  1.0
  Se  Se8  2  0.0  0.0  0.94  1.0

Fe Fe Fe Fe Fe Fe Te Te Te Te Se Se
Fe Fe Fe Fe Fe Fe Te Te Te Te Se Se 0 9 + o o 0 7 o - o 0 10 + o o 1 4 + - o 1 11 + o o 2 5 + - o 2 6 o - o 3 9 o + o 3 7 - o o 3 10 o + o 4 11 o + o 5 6 - o o 7 9 + + o 8 10 + + - 9 10 o o o 