data_Ca3Zr2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.44
_cell_length_b   10.44
_cell_length_c   5.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   32.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Zr2O7
_chemical_formula_sum   'Ca6 Zr4 O14'
_cell_volume   338.79
_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  0.16  0.42  0.46  1.0
  Ca  Ca1  1  0.16  0.58  0.37  1.0
  Ca  Ca2  1  0.03  0.29  0.46  1.0
  Ca  Ca3  1  0.03  0.71  0.37  1.0
  Ca  Ca4  1  0.89  0.42  0.46  1.0
  Ca  Ca5  1  0.89  0.58  0.37  1.0
  Zr  Zr6  1  0.99  0.48  0.37  1.0
  Zr  Zr7  1  0.99  0.52  0.46  1.0
  Zr  Zr8  1  0.06  0.52  0.46  1.0
  Zr  Zr9  1  0.06  0.48  0.37  1.0
  O  O10  1  0.57  0.0  0.0  1.0
  O  O11  1  0.57  0.0  0.91  1.0
  O  O12  1  0.99  0.84  0.37  1.0
  O  O13  1  0.99  0.16  0.46  1.0
  O  O14  1  0.5  0.0  0.0  1.0
  O  O15  1  0.5  0.0  0.91  1.0
  O  O16  1  0.03  0.16  0.37  1.0
  O  O17  1  0.03  0.84  0.46  1.0
  O  O18  1  0.55  0.0  0.91  1.0
  O  O19  1  0.55  0.0  0.0  1.0
  O  O20  1  0.06  0.16  0.46  1.0
  O  O21  1  0.06  0.84  0.37  1.0
  O  O22  1  0.48  0.0  0.91  1.0
  O  O23  1  0.48  0.0  0.0  1.0

data_Ca3Zr2O7
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.81
_cell_length_b   5.82
_cell_length_c   10.44
_cell_angle_alpha   90.0
_cell_angle_beta   106.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca3Zr2O7
_chemical_formula_sum   'Ca6 Zr4 O14'
_cell_volume   338.79
_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  0.29  0.46  0.32  1.0
  Ca  Ca1  1  0.42  0.46  0.31  1.0
  Ca  Ca2  1  0.42  0.46  0.59  1.0
  Ca  Ca3  1  0.58  0.37  0.46  1.0
  Ca  Ca4  1  0.58  0.37  0.74  1.0
  Ca  Ca5  1  0.71  0.37  0.73  1.0
  Zr  Zr6  1  0.48  0.37  0.46  1.0
  Zr  Zr7  1  0.48  0.37  0.54  1.0
  Zr  Zr8  1  0.52  0.46  0.51  1.0
  Zr  Zr9  1  0.52  0.46  0.59  1.0
  O  O10  1  0.0  0.0  0.48  1.0
  O  O11  1  0.0  0.0  0.5  1.0
  O  O12  1  0.0  0.0  0.55  1.0
  O  O13  1  0.0  0.0  0.57  1.0
  O  O14  1  0.0  0.91  0.48  1.0
  O  O15  1  0.0  0.91  0.5  1.0
  O  O16  1  0.0  0.91  0.55  1.0
  O  O17  1  0.0  0.91  0.57  1.0
  O  O18  1  0.16  0.37  0.18  1.0
  O  O19  1  0.16  0.46  0.16  1.0
  O  O20  1  0.16  0.46  0.22  1.0
  O  O21  1  0.84  0.37  0.83  1.0
  O  O22  1  0.84  0.37  0.89  1.0
  O  O23  1  0.84  0.46  0.87  1.0

Ca Ca Ca Ca Ca Ca Zr Zr Zr Zr O O O O O O O O O O O O O O