data_[Ca1Sc1Ni10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [3.9591]
_cell_length_b [4.8306]
_cell_length_c [8.3646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [CaScNi10]
_chemical_formula_sum '[Ca1 Sc1 Ni10]'
_cell_volume [159.9703]
_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
  Sc  Sc1  1  0.0000  0.5000  0.5000  1
  Ni  Ni2  4  0.5000  0.2534  0.2564  1
  Ni  Ni3  2  0.0000  0.0000  0.3414  1
  Ni  Ni4  2  0.0000  0.5000  0.1779  1
  Ni  Ni5  1  0.5000  0.0000  0.5000  1
  Ni  Ni6  1  0.5000  0.5000  0.0000  1
]