data_FeRhSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.5
_cell_length_b   3.75
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   100.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeRhSe2
_chemical_formula_sum   'Fe1 Rh1 Se2'
_cell_volume   68.87
_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
  Rh  Rh1  1  0.27  0.0  0.62  1.0
  Se  Se2  1  0.23  0.88  0.99  1.0
  Se  Se3  1  0.31  0.88  0.25  1.0

data_FeRhSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.5
_cell_length_b   3.75
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   100.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeRhSe2
_chemical_formula_sum   'Fe1 Rh1 Se2'
_cell_volume   68.87
_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
  Rh  Rh1  1  0.27  0.0  0.62  1.0
  Se  Se2  1  0.23  0.88  0.99  1.0
  Se  Se3  1  0.31  0.88  0.25  1.0

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