data_[K2Ca6]
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
]
_symmetry_space_group_name_H-M [Imm2]
_cell_length_a [3.9455]
_cell_length_b [13.3630]
_cell_length_c [7.1119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [44]
_chemical_formula_structural [KCa3]
_chemical_formula_sum '[K2 Ca6]'
_cell_volume [374.9630]
_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  0.9986  1
  Ca  Ca1  4  0.0000  0.2438  0.6698  1
  Ca  Ca2  2  0.0000  0.5000  0.9950  1
]