data_[Ca4Ni4Ge4]
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
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.0837]
_cell_length_b [4.3408]
_cell_length_c [7.1073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaNiGe]
_chemical_formula_sum '[Ca4 Ni4 Ge4]'
_cell_volume [218.5422]
_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  0.0107  0.7500  0.3090  1.0
  Ni  Ni1  4  0.1756  0.2500  0.0854  1.0
  Ge  Ge2  4  0.1849  0.7500  0.9088  1.0
]