# generated using pymatgen
data_Sr2IrO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.81537200
_cell_length_b   7.86830057
_cell_length_c   15.47705750
_cell_angle_alpha   81.85123504
_cell_angle_beta   84.69344124
_cell_angle_gamma   89.02313627
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2IrO4
_chemical_formula_sum   'Sr16 Ir8 O32'
_cell_volume   938.08673359
_cell_formula_units_Z   8
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  0.96444600  0.19950200  0.95958800  1.0
  Sr  Sr1  1  0.09073500  0.94225100  0.78484800  1.0
  Sr  Sr2  1  0.71554100  0.68475900  0.87148800  1.0
  Sr  Sr3  1  0.96273100  0.18877100  0.43639600  1.0
  Sr  Sr4  1  0.56632600  0.22182400  0.59101500  1.0
  Sr  Sr5  1  0.03213400  0.49367100  0.23041700  1.0
  Sr  Sr6  1  0.73721400  0.59714300  0.44861300  1.0
  Sr  Sr7  1  0.50180500  0.28377500  0.03157300  1.0
  Sr  Sr8  1  0.48469900  0.78697300  0.07846300  1.0
  Sr  Sr9  1  0.29639100  0.45493300  0.78386300  1.0
  Sr  Sr10  1  0.88844900  0.44486300  0.68214000  1.0
  Sr  Sr11  1  0.48426800  0.03929500  0.40089600  1.0
  Sr  Sr12  1  0.25096400  0.52460100  0.49985000  1.0
  Sr  Sr13  1  0.47603600  0.43600100  0.29694100  1.0
  Sr  Sr14  1  0.18509800  0.05593300  0.19338500  1.0
  Sr  Sr15  1  0.15324800  0.62716500  0.99858000  1.0
  Ir  Ir16  1  0.54891100  0.78305400  0.67846000  1.0
  Ir  Ir17  1  0.75998900  0.10122100  0.17423500  1.0
  Ir  Ir18  1  0.87961400  0.83729100  0.10787500  1.0
  Ir  Ir19  1  0.62013300  0.12449700  0.83033800  1.0
  Ir  Ir20  1  0.66437800  0.80084800  0.24204100  1.0
  Ir  Ir21  1  0.36565300  0.02538500  0.91690000  1.0
  Ir  Ir22  1  0.92541400  0.85525100  0.55731500  1.0
  Ir  Ir23  1  0.19949400  0.89440500  0.59680700  1.0
  O  O24  1  0.52094700  0.99879300  0.18616900  1.0
  O  O25  1  0.19040100  0.03927400  0.34506100  1.0
  O  O26  1  0.94859900  0.24786600  0.12818800  1.0
  O  O27  1  0.56071500  0.95346100  0.75314600  1.0
  O  O28  1  0.70926800  0.21489100  0.27652800  1.0
  O  O29  1  0.85344500  0.36197900  0.54528400  1.0
  O  O30  1  0.24838700  0.38798400  0.11505500  1.0
  O  O31  1  0.13250100  0.93970800  0.94700400  1.0
  O  O32  1  0.26959400  0.09563900  0.52979400  1.0
  O  O33  1  0.58041000  0.31043700  0.74253800  1.0
  O  O34  1  0.75915000  0.58726200  0.28463900  1.0
  O  O35  1  0.80011700  0.78040800  0.67135100  1.0
  O  O36  1  0.28104100  0.26209000  0.93111200  1.0
  O  O37  1  0.39999500  0.49576500  0.12879100  1.0
  O  O38  1  0.20576700  0.36971800  0.65227700  1.0
  O  O39  1  0.68909400  0.30452200  0.89816600  1.0
  O  O40  1  0.12587700  0.24228000  0.72494200  1.0
  O  O41  1  0.99812800  0.61669400  0.79914900  1.0
  O  O42  1  0.07193000  0.60295500  0.37464400  1.0
  O  O43  1  0.54201100  0.62685600  0.60045600  1.0
  O  O44  1  0.15756200  0.43411700  0.36770400  1.0
  O  O45  1  0.71390300  0.98477400  0.52079900  1.0
  O  O46  1  0.10780500  0.78439500  0.14064900  1.0
  O  O47  1  0.50968000  0.37149500  0.44954500  1.0
  O  O48  1  0.50701100  0.76087000  0.34723400  1.0
  O  O49  1  0.01100800  0.52305700  0.88962800  1.0
  O  O50  1  0.96497000  0.84093600  0.44234000  1.0
  O  O51  1  0.29130000  0.76806200  0.69620100  1.0
  O  O52  1  0.77918800  0.73864100  0.02383700  1.0
  O  O53  1  0.28595300  0.19486500  0.30250600  1.0
  O  O54  1  0.42179500  0.75830200  0.92962400  1.0
  O  O55  1  0.81637600  0.99849200  0.86360800  1.0