# generated using pymatgen
data_Sr2IrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.91601673
_cell_length_b   3.91605552
_cell_length_c   6.89977776
_cell_angle_alpha   106.48143272
_cell_angle_beta   106.48139603
_cell_angle_gamma   89.99104525
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2IrO4
_chemical_formula_sum   'Sr2 Ir1 O4'
_cell_volume   96.92194229
_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  0.64582967  0.64583232  0.29167741  1.0
  Sr  Sr1  1  0.35416801  0.35416861  0.70832242  1.0
  Ir  Ir2  1  0.00001597  -0.00001384  -0.00000078  1.0
  O  O3  1  0.50000197  0.00000862  -0.00000131  1.0
  O  O4  1  -0.00001339  0.50000048  0.00000036  1.0
  O  O5  1  0.83736058  0.83736177  0.67478940  1.0
  O  O6  1  0.16263719  0.16264204  0.32521250  1.0