data_[Sm2Ni3As4Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sm  1.1700  1.8500  1.2290
  Ni  1.9100  1.3500  0.7400
  As  2.1800  1.1500  0.6600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P-4m2]
_cell_length_a [4.1967]
_cell_length_b [4.1967]
_cell_length_c [9.6012]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [115]
_chemical_formula_structural [Sm2Ni3As4Ir]
_chemical_formula_sum '[Sm2 Ni3 As4 Ir1]'
_cell_volume [169.0966]
_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
[
  Sm  Sm0  2  0.0000  0.5000  0.7534  1.0
  Ni  Ni1  2  0.0000  0.5000  0.1180  1.0
  Ni  Ni2  1  0.0000  0.0000  0.5000  1.0
  As  As3  2  0.0000  0.5000  0.3615  1.0
  As  As4  1  0.0000  0.0000  0.0000  1.0
  As  As5  1  0.5000  0.5000  0.0000  1.0
  Ir  Ir6  1  0.5000  0.5000  0.5000  1.0
]