data_ScAs2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95
_cell_length_b   3.95
_cell_length_c   5.83
_cell_angle_alpha   109.0
_cell_angle_beta   109.0
_cell_angle_gamma   58.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAs2Ir
_chemical_formula_sum   'Sc1 As2 Ir1'
_cell_volume   72.1
_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  Sc3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.62  0.0  0.55  1.0
  As  As1  1  0.08  0.0  0.86  1.0
  Ir  Ir2  1  0.35  0.0  0.71  1.0

data_ScAs2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.87
_cell_length_b   3.95
_cell_length_c   5.83
_cell_angle_alpha   109.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScAs2Ir
_chemical_formula_sum   'Sc1 As2 Ir1'
_cell_volume   72.1
_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  0.0  0.0  1.0
  As  As1  1  0.0  0.38  0.45  1.0
  As  As2  1  0.0  0.92  0.14  1.0
  Ir  Ir3  1  0.0  0.65  0.29  1.0

Sc As As Ir