data_[Ba12Bi4Te2P2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Bi  2.0200  1.6000  1.0350
  Te  2.1000  1.4000  1.2933
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.2455]
_cell_length_b [9.3322]
_cell_length_c [14.7116]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.1176]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ba6Bi2TeP]
_chemical_formula_sum '[Ba12 Bi4 Te2 P2]'
_cell_volume [937.1986]
_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
[
  Ba  Ba0  4  0.0968  0.2015  0.9312  1.0
  Ba  Ba1  4  0.2406  0.6766  0.9294  1.0
  Ba  Ba2  4  0.3789  0.0539  0.7381  1.0
  Bi  Bi3  4  0.2031  0.0978  0.2471  1.0
  Te  Te4  2  0.5000  0.0000  0.0000  1.0
  P  P5  2  0.0000  0.0000  0.5000  1.0
]