data_[Ca4Lu4Ge4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Lu  1.2700  1.7500  1.0010
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [7.9079]
_cell_length_b [4.5111]
_cell_length_c [8.9260]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaLuGe]
_chemical_formula_sum '[Ca4 Lu4 Ge4]'
_cell_volume [318.4215]
_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  0.0284  0.2500  0.3316  1
  Lu  Lu1  4  0.1376  0.2500  0.9348  1
  Ge  Ge2  4  0.2314  0.7500  0.1267  1
]