# generated using pymatgen
data_Sr2IrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.46508284
_cell_length_b   5.46508176
_cell_length_c   13.54221959
_cell_angle_alpha   101.64103508
_cell_angle_beta   101.64103358
_cell_angle_gamma   89.99999362
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2IrO4
_chemical_formula_sum   'Sr8 Ir4 O16'
_cell_volume   387.64967608
_cell_formula_units_Z   4
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  0.80032621  0.05032621  0.10065041  1.0
  Sr  Sr1  1  0.55032621  0.30032621  0.60065041  1.0
  Sr  Sr2  1  0.69967379  0.44967379  0.89934959  1.0
  Sr  Sr3  1  0.94967379  0.19967379  0.39934959  1.0
  Sr  Sr4  1  0.05032621  0.80032621  0.60065041  1.0
  Sr  Sr5  1  0.30032621  0.55032621  0.10065041  1.0
  Sr  Sr6  1  0.44967379  0.69967379  0.39934959  1.0
  Sr  Sr7  1  0.19967379  0.94967379  0.89934959  1.0
  Ir  Ir8  1  0.12500000  0.37500000  0.75000000  1.0
  Ir  Ir9  1  0.87500000  0.62500000  0.25000000  1.0
  Ir  Ir10  1  0.37500000  0.12500000  0.25000000  1.0
  Ir  Ir11  1  0.62500000  0.87500000  0.75000000  1.0
  O  O12  1  0.95460325  0.70460325  0.40920451  1.0
  O  O13  1  0.20460225  0.45460325  0.90920451  1.0
  O  O14  1  0.54539675  0.79539675  0.59079549  1.0
  O  O15  1  0.29539675  0.04539675  0.09079549  1.0
  O  O16  1  0.04539675  0.29539675  0.59079549  1.0
  O  O17  1  0.79539675  0.54539675  0.09079549  1.0
  O  O18  1  0.45460325  0.20460225  0.40920451  1.0
  O  O19  1  0.70460325  0.95460325  0.90920451  1.0
  O  O20  1  0.93247853  0.06752147  0.75000000  1.0
  O  O21  1  0.18247853  0.43247853  0.25000000  1.0
  O  O22  1  0.56752147  0.81752147  0.25000000  1.0
  O  O23  1  0.31752147  0.68247853  0.75000000  1.0
  O  O24  1  0.68247853  0.31752147  0.25000000  1.0
  O  O25  1  0.43247853  0.18247853  0.75000000  1.0
  O  O26  1  0.81752147  0.56752147  0.75000000  1.0
  O  O27  1  0.06752147  0.93247853  0.25000000  1.0