data_[Mg4Ni4Se4O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  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 [Pca2_1]
_cell_length_a [5.5233]
_cell_length_b [8.7018]
_cell_length_c [5.3465]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [29]
_chemical_formula_structural [MgNiSeO]
_chemical_formula_sum '[Mg4 Ni4 Se4 O4]'
_cell_volume [256.9659]
_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
[
  Mg  Mg0  4  0.0004  0.3223  0.0744  1
  Ni  Ni1  4  0.0899  0.0844  0.4855  1
  Se  Se2  4  0.0110  0.6459  0.0798  1
  O  O3  4  0.0717  0.0966  0.1104  1
]