data_FeGeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.41
_cell_length_b   6.41
_cell_length_c   6.41
_cell_angle_alpha   147.32
_cell_angle_beta   147.32
_cell_angle_gamma   46.89
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeGeSe2
_chemical_formula_sum   'Fe1 Ge1 Se2'
_cell_volume   76.34
_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
  Ge  Ge1  1  0.8  0.0  0.94  1.0
  Se  Se2  1  0.0  0.0  0.88  1.0
  Se  Se3  1  0.0  0.8  0.94  1.0

data_FeGeSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.6
_cell_length_b   3.6
_cell_length_c   6.41
_cell_angle_alpha   106.34
_cell_angle_beta   106.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeGeSe2
_chemical_formula_sum   'Fe1 Ge1 Se2'
_cell_volume   76.34
_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
  Ge  Ge1  1  0.06  0.0  0.86  1.0
  Se  Se2  1  0.12  0.0  0.12  1.0
  Se  Se3  1  0.86  0.8  0.86  1.0

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