data_[Ba1Li10Ca1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Li  0.9800  1.4500  0.9000
  Ca  1.0000  1.8000  1.1400
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [4.6702]
_cell_length_b [6.2522]
_cell_length_c [10.8099]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [BaLi10Ca]
_chemical_formula_sum '[Ba1 Li10 Ca1]'
_cell_volume [315.6402]
_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
[
  Ba  Ba0  1  0.0000  0.0000  0.0000  1
  Li  Li1  4  0.5000  0.2604  0.2674  1
  Li  Li2  2  0.0000  0.0000  0.3435  1
  Li  Li3  2  0.0000  0.5000  0.1765  1
  Li  Li4  1  0.5000  0.0000  0.5000  1
  Li  Li5  1  0.5000  0.5000  0.0000  1
  Ca  Ca6  1  0.0000  0.5000  0.5000  1
]