data_[K2Ca10]
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 [Amm2]
_cell_length_a [6.6015]
_cell_length_b [3.9046]
_cell_length_c [21.1837]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [KCa5]
_chemical_formula_sum '[K2 Ca10]'
_cell_volume [546.0427]
_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  0.5000  0.0000  0.8912  1.0
  Ca  Ca1  2  0.0000  0.0000  0.0041  1.0
  Ca  Ca2  2  0.0000  0.0000  0.3257  1.0
  Ca  Ca3  2  0.0000  0.0000  0.6648  1.0
  Ca  Ca4  2  0.5000  0.0000  0.2177  1.0
  Ca  Ca5  2  0.5000  0.0000  0.5631  1.0
]