data_[Ca3La3Ni51]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [8.3681]
_cell_length_b [8.3681]
_cell_length_c [12.1298]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CaLaNi17]
_chemical_formula_sum '[Ca3 La3 Ni51]'
_cell_volume [735.5990]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.6591  1
  La  La1  3  0.0000  0.0000  0.3433  1
  Ni  Ni2  18  0.0445  0.3775  0.6664  1
  Ni  Ni3  9  0.0015  0.5008  0.4992  1
  Ni  Ni4  9  0.0038  0.5019  0.8456  1
  Ni  Ni5  9  0.1691  0.3382  0.4884  1
  Ni  Ni6  3  0.0000  0.0000  0.0979  1
  Ni  Ni7  3  0.0000  0.0000  0.9016  1
]