data_Sc2AgIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.03
_cell_length_b   4.03
_cell_length_c   6.63
_cell_angle_alpha   105.99
_cell_angle_beta   105.99
_cell_angle_gamma   57.1
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AgIr
_chemical_formula_sum   'Sc2 Ag1 Ir1'
_cell_volume   85.83
_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  0.19  0.0  0.43  1.0
  Sc  Sc3  1  0.81  0.0  0.86  1.0
  Ag  Ag0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  0.5  0.0  0.15  1.0

data_Sc2AgIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.85
_cell_length_b   4.03
_cell_length_c   6.63
_cell_angle_alpha   105.99
_cell_angle_beta   90.0
_cell_angle_gamma   118.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc2AgIr
_chemical_formula_sum   'Sc2 Ag1 Ir1'
_cell_volume   85.83
_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  Sc0  1  0.0  0.19  0.14  1.0
  Sc  Sc1  1  0.0  0.81  0.57  1.0
  Ag  Ag2  1  0.0  0.0  0.0  1.0
  Ir  Ir3  1  0.0  0.5  0.85  1.0

Sc Sc Ag Ir