data_[Ca4Sb8H8F56]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sb  2.0500  1.4500  0.8300
  H  2.2000  0.2500  0.0000
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.2757]
_cell_length_b [11.0792]
_cell_length_c [12.4724]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.4435]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaSb2H2F14]
_chemical_formula_sum '[Ca4 Sb8 H8 F56]'
_cell_volume [1127.0269]
_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
[
  Ca  Ca0  4  0.1167  0.2499  0.2922  1
  Sb  Sb1  4  0.4038  0.7185  0.4064  1
  Sb  Sb2  2  0.0000  0.0000  0.0000  1
  Sb  Sb3  2  0.0000  0.0000  0.5000  1
  H  H4  4  0.3271  0.5030  0.8622  1
  H  H5  4  0.4104  0.2390  0.7375  1
  F  F6  4  0.0115  0.1407  0.0964  1
  F  F7  4  0.0143  0.0903  0.6382  1
  F  F8  4  0.0466  0.1443  0.4341  1
  F  F9  4  0.0523  0.0966  0.8935  1
  F  F10  4  0.1753  0.7471  0.2910  1
  F  F11  4  0.2255  0.5279  0.6030  1
  F  F12  4  0.2267  0.5340  0.0869  1
  F  F13  4  0.2545  0.0676  0.3377  1
  F  F14  4  0.3127  0.2030  0.7355  1
  F  F15  4  0.3615  0.7415  0.5387  1
  F  F16  4  0.3631  0.2056  0.9847  1
  F  F17  4  0.3634  0.5510  0.3964  1
  F  F18  4  0.4379  0.6080  0.9021  1
  F  F19  4  0.4521  0.7055  0.2724  1
]