data_ScIr2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.07
_cell_length_b   5.07
_cell_length_c   5.07
_cell_angle_alpha   134.47
_cell_angle_beta   134.47
_cell_angle_gamma   66.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScIr2Se
_chemical_formula_sum   'Sc1 Ir2 Se1'
_cell_volume   65.19
_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
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.96  0.12  1.0
  Ir  Ir1  1  0.96  0.0  0.12  1.0
  Se  Se3  1  0.0  0.0  0.24  1.0

data_ScIr2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.54
_cell_length_b   5.54
_cell_length_c   5.07
_cell_angle_alpha   90.0
_cell_angle_beta   123.18
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ScIr2Se
_chemical_formula_sum   'Sc2 Ir4 Se2'
_cell_volume   130.38
_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
  Sc  Sc0  2  0.0  0.0  0.0  1.0
  Ir  Ir1  4  0.02  0.02  0.16  1.0
  Se  Se2  2  0.0  0.0  0.24  1.0

Sc Ir Ir Se
Sc Ir Ir Se 0 2 - o o 0 1 o - o 1 2 - + o 1 3 o + o 2 3 + o o 