data_[Ca2Mg8Ni2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mg  1.3100  1.5000  0.8600
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [8.8937]
_cell_length_b [4.0446]
_cell_length_c [7.5690]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [CaMg4Ni]
_chemical_formula_sum '[Ca2 Mg8 Ni2]'
_cell_volume [272.2696]
_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  2  0.2500  0.0000  0.4095  1
  Mg  Mg1  4  0.0683  0.5000  0.6996  1
  Mg  Mg2  2  0.0000  0.0000  0.0000  1
  Mg  Mg3  2  0.2500  0.5000  0.0439  1
  Ni  Ni4  2  0.2500  0.0000  0.8087  1
]