data_FeBi2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.0
_cell_length_b   8.0
_cell_length_c   8.0
_cell_angle_alpha   27.02
_cell_angle_beta   27.02
_cell_angle_gamma   27.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeBi2Se
_chemical_formula_sum   'Fe1 Bi2 Se1'
_cell_volume   93.12
_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  Fe2  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.0  0.0  0.04  1.0
  Bi  Bi1  1  0.0  0.0  0.07  1.0
  Se  Se3  1  0.0  0.0  0.55  1.0

data_FeBi2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.47
_cell_length_b   3.74
_cell_length_c   8.0
_cell_angle_alpha   90.0
_cell_angle_beta   105.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeBi2Se
_chemical_formula_sum   'Fe2 Bi4 Se2'
_cell_volume   186.24
_cell_formula_units_Z   2
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  2  0.0  0.0  0.0  1.0
  Bi  Bi1  2  0.0  0.0  0.93  1.0
  Bi  Bi2  2  0.0  0.0  0.96  1.0
  Se  Se3  2  -0.0  0.0  0.45  1.0

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