data_[Ca1La1Ni10]
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 [Pmmm]
_cell_length_a [3.9618]
_cell_length_b [4.9642]
_cell_length_c [8.5908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [CaLaNi10]
_chemical_formula_sum '[Ca1 La1 Ni10]'
_cell_volume [168.9582]
_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
[
  Ca  Ca0  1  0.0000  0.0000  0.0000  1
  La  La1  1  0.0000  0.5000  0.5000  1
  Ni  Ni2  4  0.5000  0.2491  0.2475  1
  Ni  Ni3  2  0.0000  0.0000  0.3309  1
  Ni  Ni4  2  0.0000  0.5000  0.1647  1
  Ni  Ni5  1  0.5000  0.0000  0.5000  1
  Ni  Ni6  1  0.5000  0.5000  0.0000  1
]