data_[Sr2Ni1Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ni  1.9100  1.3500  0.7400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.4945]
_cell_length_b [3.4945]
_cell_length_c [8.6907]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [Sr2NiIr]
_chemical_formula_sum '[Sr2 Ni1 Ir1]'
_cell_volume [106.1242]
_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
[
  Sr  Sr0  1  0.0000  0.0000  0.9137  1
  Sr  Sr1  1  0.5000  0.5000  0.3397  1
  Ni  Ni2  1  0.5000  0.5000  0.6606  1
  Ir  Ir3  1  0.0000  0.0000  0.5860  1
]