data_CaNd2BeO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.52
_cell_length_b   6.53
_cell_length_c   7.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNd2BeO5
_chemical_formula_sum   'Ca4 Nd8 Be4 O20'
_cell_volume   448.42
_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  0.43  0.78  0.06  1.0
  Ca  Ca1  1  0.09  0.75  0.46  1.0
  Ca  Ca2  1  0.85  0.51  0.46  1.0
  Ca  Ca3  1  0.67  0.02  0.06  1.0
  Nd  Nd4  1  0.99  0.64  0.38  1.0
  Nd  Nd5  1  0.23  0.63  0.38  1.0
  Nd  Nd6  1  0.54  0.89  0.77  1.0
  Nd  Nd7  1  0.3  0.9  0.77  1.0
  Nd  Nd8  1  0.64  0.05  0.8  1.0
  Nd  Nd9  1  0.88  0.48  0.2  1.0
  Nd  Nd10  1  0.12  0.79  0.2  1.0
  Nd  Nd11  1  0.4  0.74  0.8  1.0
  Be  Be12  1  0.78  0.53  0.4  1.0
  Be  Be13  1  0.54  0.27  0.4  1.0
  Be  Be14  1  0.75  0.01  0.79  1.0
  Be  Be15  1  0.98  0.26  0.79  1.0
  O  O16  1  0.61  0.09  0.4  1.0
  O  O17  1  0.37  0.17  0.4  1.0
  O  O18  1  0.91  0.44  0.8  1.0
  O  O19  1  0.15  0.36  0.8  1.0
  O  O20  1  0.42  0.13  0.41  1.0
  O  O21  1  0.65  0.14  0.41  1.0
  O  O22  1  0.11  0.4  0.81  1.0
  O  O23  1  0.87  0.39  0.81  1.0
  O  O24  1  0.13  0.18  0.41  1.0
  O  O25  1  0.89  0.61  0.41  1.0
  O  O26  1  0.4  0.35  0.81  1.0
  O  O27  1  0.64  0.92  0.81  1.0
  O  O28  1  0.67  0.04  0.41  1.0
  O  O29  1  0.45  0.26  0.19  1.0
  O  O30  1  0.85  0.49  0.02  1.0
  O  O31  1  0.07  0.27  0.79  1.0
  O  O32  1  0.83  0.53  0.79  1.0
  O  O33  1  0.09  0.3  0.02  1.0
  O  O34  1  0.69  0.0  0.19  1.0
  O  O35  1  0.43  0.23  0.41  1.0

data_CaNd2BeO5
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.53
_cell_length_b   7.21
_cell_length_c   9.52
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNd2BeO5
_chemical_formula_sum   'Ca4 Nd8 Be4 O20'
_cell_volume   448.42
_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  0.02  0.06  0.67  1.0
  Ca  Ca1  1  0.51  0.46  0.85  1.0
  Ca  Ca2  1  0.75  0.46  0.09  1.0
  Ca  Ca3  1  0.78  0.06  0.43  1.0
  Nd  Nd4  1  0.05  0.8  0.64  1.0
  Nd  Nd5  1  0.48  0.2  0.88  1.0
  Nd  Nd6  1  0.63  0.38  0.23  1.0
  Nd  Nd7  1  0.64  0.38  0.99  1.0
  Nd  Nd8  1  0.74  0.8  0.4  1.0
  Nd  Nd9  1  0.79  0.2  0.12  1.0
  Nd  Nd10  1  0.89  0.77  0.54  1.0
  Nd  Nd11  1  0.9  0.77  0.3  1.0
  Be  Be12  1  0.01  0.79  0.75  1.0
  Be  Be13  1  0.26  0.79  0.98  1.0
  Be  Be14  1  0.27  0.4  0.54  1.0
  Be  Be15  1  0.53  0.4  0.78  1.0
  O  O16  1  0.0  0.19  0.69  1.0
  O  O17  1  0.04  0.41  0.67  1.0
  O  O18  1  0.09  0.4  0.61  1.0
  O  O19  1  0.13  0.41  0.42  1.0
  O  O20  1  0.14  0.41  0.65  1.0
  O  O21  1  0.17  0.4  0.37  1.0
  O  O22  1  0.18  0.41  0.13  1.0
  O  O23  1  0.23  0.41  0.43  1.0
  O  O24  1  0.26  0.19  0.45  1.0
  O  O25  1  0.27  0.79  0.07  1.0
  O  O26  1  0.3  0.02  0.09  1.0
  O  O27  1  0.35  0.81  0.4  1.0
  O  O28  1  0.36  0.8  0.15  1.0
  O  O29  1  0.39  0.81  0.87  1.0
  O  O30  1  0.4  0.81  0.11  1.0
  O  O31  1  0.44  0.8  0.91  1.0
  O  O32  1  0.49  0.02  0.85  1.0
  O  O33  1  0.53  0.79  0.83  1.0
  O  O34  1  0.61  0.41  0.89  1.0
  O  O35  1  0.92  0.81  0.64  1.0

Ca Ca Ca Ca Nd Nd Nd Nd Nd Nd Nd Nd Be Be Be Be O O O O O O O O O O O O O O O O O O O O