data_Ca2RuO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.76
_cell_length_b   6.76
_cell_length_c   5.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   45.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2RuO4
_chemical_formula_sum   'Ca4 Ru2 O8'
_cell_volume   169.49
_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  0.93  0.0  0.61  1.0
  Ca  Ca1  1  0.31  0.0  0.0  1.0
  Ca  Ca2  1  0.55  0.0  0.61  1.0
  Ca  Ca3  1  0.18  0.0  0.0  1.0
  Ru  Ru12  1  0.24  0.0  0.61  1.0
  Ru  Ru13  1  0.0  0.0  0.0  1.0
  O  O4  1  0.24  0.08  0.91  1.0
  O  O5  1  0.24  0.92  0.3  1.0
  O  O6  1  0.24  0.69  0.69  1.0
  O  O7  1  0.24  0.31  0.52  1.0
  O  O8  1  0.41  0.0  0.0  1.0
  O  O9  1  0.16  0.0  0.61  1.0
  O  O10  1  0.08  0.0  0.0  1.0
  O  O11  1  0.32  0.0  0.61  1.0

data_Ca2RuO4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.21
_cell_length_b   5.21
_cell_length_c   6.76
_cell_angle_alpha   112.66
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2RuO4
_chemical_formula_sum   'Ca4 Ru2 O8'
_cell_volume   169.49
_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  -0.0  0.0  0.82  1.0
  Ca  Ca1  1  -0.0  0.0  0.69  1.0
  Ca  Ca2  1  0.39  0.0  0.07  1.0
  Ca  Ca3  1  0.39  0.0  0.45  1.0
  Ru  Ru4  1  0.0  0.0  0.0  1.0
  Ru  Ru5  1  0.39  0.0  0.76  1.0
  O  O6  1  -0.0  0.0  0.92  1.0
  O  O7  1  -0.0  0.0  0.59  1.0
  O  O8  1  0.09  0.92  0.67  1.0
  O  O9  1  0.31  0.31  0.07  1.0
  O  O10  1  0.39  0.0  0.68  1.0
  O  O11  1  0.39  0.0  0.84  1.0
  O  O12  1  0.48  0.69  0.45  1.0
  O  O13  1  0.7  0.08  0.84  1.0

Ca Ca Ca Ca Ru Ru O O O O O O O O