data_[Ca1Nd2Re1O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Nd  1.1400  1.8500  1.2765
  Re  1.9000  1.3500  0.7125
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [4.7778]
_cell_length_b [5.1749]
_cell_length_c [7.0684]
_cell_angle_alpha [88.9839]
_cell_angle_beta [77.5256]
_cell_angle_gamma [84.8481]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaNd2ReO8]
_chemical_formula_sum '[Ca1 Nd2 Re1 O8]'
_cell_volume [169.9467]
_cell_formula_units_Z [1]
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  0.0000  0.0000  0.5000  1
  Nd  Nd1  2  0.3815  0.4913  0.7765  1
  Re  Re2  1  0.0000  0.0000  0.0000  1
  O  O3  2  0.1303  0.2825  0.1120  1
  O  O4  2  0.2267  0.5782  0.4858  1
  O  O5  2  0.2498  0.0572  0.7481  1
  O  O6  2  0.2916  0.7739  0.0649  1
]