data_[K8Ca4Re4]
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
  Re  1.9000  1.3500  0.7125
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [4.6135]
_cell_length_b [4.6135]
_cell_length_c [26.1295]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [K2CaRe]
_chemical_formula_sum '[K8 Ca4 Re4]'
_cell_volume [556.1486]
_cell_formula_units_Z [4]
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  8  0.2341  0.2500  0.1250  1
  Ca  Ca1  4  0.0000  0.0000  0.5000  1
  Re  Re2  4  0.0000  0.0000  0.0000  1
]