data_[Ca4Ni4O10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ni  1.9100  1.3500  0.7400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [5.3504]
_cell_length_b [10.3145]
_cell_length_c [3.7855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ca2Ni2O5]
_chemical_formula_sum '[Ca4 Ni4 O10]'
_cell_volume [208.9098]
_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  4  0.1954  0.3705  0.5000  1.0
  Ni  Ni1  4  0.2285  0.1259  0.0000  1.0
  O  O2  4  0.0800  0.7882  0.0000  1.0
  O  O3  4  0.2098  0.1009  0.5000  1.0
  O  O4  2  0.0000  0.5000  0.0000  1.0
]