data_[K2Ba4Ca2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [14.5989]
_cell_length_b [4.3128]
_cell_length_c [7.6202]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0022]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [KBa2Ca]
_chemical_formula_sum '[K2 Ba4 Ca2]'
_cell_volume [472.4913]
_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
[
  K  K0  2  0.2433  0.0000  0.7492  1
  Ba  Ba1  2  0.2572  0.5000  0.2663  1
  Ba  Ba2  2  0.4989  0.5000  0.9986  1
  Ca  Ca3  2  0.0006  0.5000  0.4859  1
]