data_[Ca4Ni4Se4O4]
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
  Se  2.5500  1.1500  1.0133
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Aem2]
_cell_length_a [8.0405]
_cell_length_b [5.6401]
_cell_length_c [6.1604]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [39]
_chemical_formula_structural [CaNiSeO]
_chemical_formula_sum '[Ca4 Ni4 Se4 O4]'
_cell_volume [279.3681]
_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  4  0.3518  0.2500  0.1913  1
  Ni  Ni1  4  0.1823  0.2500  0.7268  1
  Se  Se2  4  0.0000  0.0000  0.0009  1
  O  O3  4  0.3989  0.2500  0.8313  1
]