# generated using pymatgen
data_Ca2RuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.38544485
_cell_length_b   5.42263810
_cell_length_c   12.09252077
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2RuO4
_chemical_formula_sum   'Ca8 Ru4 O16'
_cell_volume   353.14173466
_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
  Ca  Ca0  1  0.51071210  0.04436803  0.15072747  1.0
  Ca  Ca1  1  0.01071210  0.45563197  0.84927253  1.0
  Ca  Ca2  1  0.48928790  0.54436803  0.34927253  1.0
  Ca  Ca3  1  0.98928790  0.95563197  0.65072747  1.0
  Ca  Ca4  1  0.48928790  0.95563197  0.84927253  1.0
  Ca  Ca5  1  0.98928790  0.54436803  0.15072747  1.0
  Ca  Ca6  1  0.51071210  0.45563197  0.65072747  1.0
  Ca  Ca7  1  0.01071210  0.04436803  0.34927253  1.0
  Ru  Ru8  1  0.50000000  -0.00000000  0.50000000  1.0
  Ru  Ru9  1  0.00000000  0.50000000  0.50000000  1.0
  Ru  Ru10  1  0.50000000  0.50000000  0.00000000  1.0
  Ru  Ru11  1  0.00000000  -0.00000000  0.00000000  1.0
  O  O12  1  0.69844203  0.30029617  0.47775279  1.0
  O  O13  1  0.19844203  0.19970383  0.52224721  1.0
  O  O14  1  0.30155797  0.80029617  0.02224721  1.0
  O  O15  1  0.80155797  0.69970383  0.97775279  1.0
  O  O16  1  0.30155797  0.69970383  0.52224721  1.0
  O  O17  1  0.80155797  0.80029617  0.47775279  1.0
  O  O18  1  0.69844203  0.19970383  0.97775279  1.0
  O  O19  1  0.19844203  0.30029617  0.02224721  1.0
  O  O20  1  0.44217250  0.98432883  0.33391983  1.0
  O  O21  1  0.94217250  0.51567117  0.66608017  1.0
  O  O22  1  0.55782750  0.48432883  0.16608017  1.0
  O  O23  1  0.05782750  0.01567117  0.83391983  1.0
  O  O24  1  0.55782750  0.01567117  0.66608017  1.0
  O  O25  1  0.05782750  0.48432883  0.33391983  1.0
  O  O26  1  0.44217250  0.51567117  0.83391983  1.0
  O  O27  1  0.94217250  0.98432883  0.16608017  1.0