data_FeTe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   7.46
_cell_angle_alpha   95.7
_cell_angle_beta   95.7
_cell_angle_gamma   54.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeTe2Se
_chemical_formula_sum   'Fe1 Te2 Se1'
_cell_volume   88.67
_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  0.0  0.0  0.0  1.0
  Te  Te2  1  0.34  0.0  0.0  1.0
  Te  Te3  1  0.62  0.0  0.41  1.0
  Se  Se1  1  0.98  0.0  0.7  1.0

data_FeTe2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   3.83
_cell_length_c   7.46
_cell_angle_alpha   95.7
_cell_angle_beta   90.0
_cell_angle_gamma   117.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeTe2Se
_chemical_formula_sum   'Fe1 Te2 Se1'
_cell_volume   88.67
_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  0.0  0.0  0.0  1.0
  Te  Te1  1  0.0  0.38  0.59  1.0
  Te  Te2  1  0.0  0.66  1.0  1.0
  Se  Se3  1  0.0  0.02  0.3  1.0

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