data_FeRe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.0
_cell_length_b   5.0
_cell_length_c   4.3
_cell_angle_alpha   94.9
_cell_angle_beta   94.9
_cell_angle_gamma   33.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeRe2Se
_chemical_formula_sum   'Fe1 Re2 Se1'
_cell_volume   59.25
_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
  Re  Re1  1  0.74  0.0  0.96  1.0
  Re  Re2  1  0.44  0.0  0.33  1.0
  Se  Se3  1  0.59  0.0  0.14  1.0

data_FeRe2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.3
_cell_length_c   5.0
_cell_angle_alpha   94.9
_cell_angle_beta   106.82
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeRe2Se
_chemical_formula_sum   'Fe1 Re2 Se1'
_cell_volume   59.25
_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
  Re  Re1  1  0.0  0.33  0.44  1.0
  Re  Re2  1  0.0  0.96  0.74  1.0
  Se  Se3  1  0.0  0.14  0.59  1.0

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