data_[Ca4P4H24C4Br12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  P  2.1900  1.0000  0.5500
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [7.3858]
_cell_length_b [8.6649]
_cell_length_c [15.4360]
_cell_angle_alpha [85.1094]
_cell_angle_beta [85.6325]
_cell_angle_gamma [82.2517]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaPH6CBr3]
_chemical_formula_sum '[Ca4 P4 H24 C4 Br12]'
_cell_volume [973.1834]
_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  1  0.0800  0.2467  0.7513  1
  Ca  Ca1  1  0.4127  0.7523  0.2564  1
  Ca  Ca2  1  0.5811  0.2415  0.7500  1
  Ca  Ca3  1  0.9125  0.7529  0.2566  1
  P  P4  1  0.1626  0.2109  0.3820  1
  P  P5  1  0.2566  0.6945  0.8642  1
  P  P6  1  0.7108  0.7131  0.5503  1
  P  P7  1  0.7771  0.1925  0.0345  1
  H  H8  1  0.0993  0.6247  0.8528  1
  H  H9  1  0.1231  0.8676  0.9705  1
  H  H10  1  0.1567  0.0493  0.4038  1
  H  H11  1  0.2250  0.6845  0.0203  1
  H  H12  1  0.2266  0.2291  0.2940  1
  H  H13  1  0.2534  0.2668  0.5198  1
  H  H14  1  0.2785  0.8097  0.7947  1
  H  H15  1  0.2833  0.4220  0.4370  1
  H  H16  1  0.3670  0.8276  0.9750  1
  H  H17  1  0.4095  0.5788  0.8583  1
  H  H18  1  0.4430  0.2456  0.4393  1
  H  H19  1  0.5344  0.6983  0.5894  1
  H  H20  1  0.5888  0.2936  0.1549  1
  H  H21  1  0.6487  0.2431  0.9718  1
  H  H22  1  0.6883  0.8140  0.4736  1
  H  H23  1  0.7376  0.4295  0.1074  1
  H  H24  1  0.7656  0.0319  0.0577  1
  H  H25  1  0.7836  0.5627  0.5266  1
  H  H26  1  0.7985  0.9038  0.6365  1
  H  H27  1  0.8270  0.2628  0.1762  1
  H  H28  1  0.8453  0.7081  0.6860  1
  H  H29  1  0.9528  0.2082  0.9951  1
  H  H30  1  0.9802  0.2854  0.3863  1
  H  H31  1  0.9915  0.7746  0.5956  1
  C  C32  1  0.2413  0.7765  0.9678  1
  C  C33  1  0.2994  0.2948  0.4517  1
  C  C34  1  0.7281  0.3059  0.1274  1
  C  C35  1  0.8506  0.7822  0.6247  1
  Br  Br36  1  0.1344  0.9882  0.1807  1
  Br  Br37  1  0.1372  0.7491  0.4061  1
  Br  Br38  1  0.2089  0.5260  0.1933  1
  Br  Br39  1  0.3064  0.4856  0.6791  1
  Br  Br40  1  0.3087  0.2387  0.8993  1
  Br  Br41  1  0.3739  0.0245  0.6796  1
  Br  Br42  1  0.6126  0.9776  0.3276  1
  Br  Br43  1  0.6856  0.7618  0.1101  1
  Br  Br44  1  0.6871  0.5252  0.3402  1
  Br  Br45  1  0.7817  0.4691  0.8228  1
  Br  Br46  1  0.8535  0.2552  0.6043  1
  Br  Br47  1  0.8575  0.0160  0.8354  1
]