data_[Ba6Ca14In8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [19.7879]
_cell_length_b [5.4699]
_cell_length_c [12.6518]
_cell_angle_alpha [90.0000]
_cell_angle_beta [126.7413]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba3Ca7In4]
_chemical_formula_sum '[Ba6 Ca14 In8]'
_cell_volume [1097.3556]
_cell_formula_units_Z [2]
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  4  0.1948  0.5000  0.2105  1
  Ba  Ba1  2  0.0000  0.0000  0.5000  1
  Ca  Ca2  4  0.0100  0.5000  0.7872  1
  Ca  Ca3  4  0.1679  0.0000  0.9175  1
  Ca  Ca4  4  0.1892  0.5000  0.5270  1
  Ca  Ca5  2  0.0000  0.0000  0.0000  1
  In  In6  4  0.1058  0.0000  0.3271  1
  In  In7  4  0.1675  0.5000  0.7665  1
]