data_FeRh2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   4.02
_cell_length_c   5.18
_cell_angle_alpha   90.0
_cell_angle_beta   106.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeRh2Se
_chemical_formula_sum   'Fe1 Rh2 Se1'
_cell_volume   58.54
_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  0.96  0.0  0.74  1.0
  Rh  Rh1  1  0.52  0.01  0.87  1.0
  Rh  Rh2  1  0.5  0.0  0.32  1.0
  Se  Se3  1  0.75  0.01  0.52  1.0

data_FeRh2Se
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.92
_cell_length_b   4.02
_cell_length_c   5.18
_cell_angle_alpha   90.0
_cell_angle_beta   106.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   FeRh2Se
_chemical_formula_sum   'Fe1 Rh2 Se1'
_cell_volume   58.54
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.96  0.0  0.74  1.0
  Rh  Rh1  1  0.5  0.0  0.32  1.0
  Rh  Rh2  1  0.52  0.0  0.87  1.0
  Se  Se3  1  0.75  0.0  0.52  1.0

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