data_[Ba2Ca6]
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
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.3326]
_cell_length_b [3.9895]
_cell_length_c [7.1390]
_cell_angle_alpha [90.0000]
_cell_angle_beta [98.8604]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [BaCa3]
_chemical_formula_sum '[Ba2 Ca6]'
_cell_volume [375.1916]
_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  2  0.0000  0.0000  0.0000  1.0
  Ca  Ca1  4  0.2456  0.0000  0.7394  1.0
  Ca  Ca2  2  0.0000  0.5000  0.5000  1.0
]