data_[Li1Ca1Lu1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
  Lu  1.2700  1.7500  1.0010
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.5409]
_cell_length_b [3.5409]
_cell_length_c [8.5268]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [LiCaLu]
_chemical_formula_sum '[Li1 Ca1 Lu1]'
_cell_volume [92.5868]
_cell_formula_units_Z [1]
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
[
  Li  Li0  1  0.6667  0.3333  0.3226  1
  Ca  Ca1  1  0.3333  0.6667  0.6605  1
  Lu  Lu2  1  0.0000  0.0000  0.0169  1
]