# generated using pymatgen
data_Ca2RuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.84592590
_cell_length_b   6.84592590
_cell_length_c   5.33841800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   134.13362728
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2RuO4
_chemical_formula_sum   'Ca4 Ru2 O8'
_cell_volume   179.56870227
_cell_formula_units_Z   2
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
  Ca  Ca0  1  0.34637800  0.65362200  0.00000000  1.0
  Ca  Ca1  1  0.15362200  0.84637800  0.50000000  1.0
  Ca  Ca2  1  0.84637800  0.15362200  0.50000000  1.0
  Ca  Ca3  1  0.65362200  0.34637800  0.00000000  1.0
  Ru  Ru4  1  0.00000000  0.00000000  0.00000000  1.0
  Ru  Ru5  1  0.50000000  0.50000000  0.50000000  1.0
  O  O6  1  0.66593800  0.33406200  0.50000000  1.0
  O  O7  1  0.83406200  0.16593800  0.00000000  1.0
  O  O8  1  0.33406200  0.66593800  0.50000000  1.0
  O  O9  1  0.16593800  0.83406200  0.00000000  1.0
  O  O10  1  0.81888100  0.81888100  0.31869600  1.0
  O  O11  1  0.68111900  0.68111900  0.81869600  1.0
  O  O12  1  0.18111900  0.18111900  0.68130400  1.0
  O  O13  1  0.31888100  0.31888100  0.18130400  1.0