data_[K2Ca4Y4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [10.6641]
_cell_length_b [10.6641]
_cell_length_c [3.7670]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [K(CaY)2]
_chemical_formula_sum '[K2 Ca4 Y4]'
_cell_volume [428.3939]
_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  0.0000  0.0000  0.0000  1
  Ca  Ca1  4  0.1758  0.6758  0.5000  1
  Y  Y2  4  0.1111  0.3889  0.0000  1
]