data_[Ca36Bi24As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Bi  2.0200  1.6000  1.0350
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [12.8944]
_cell_length_b [12.8944]
_cell_length_c [14.9925]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Ca6Bi4As]
_chemical_formula_sum '[Ca36 Bi24 As6]'
_cell_volume [2158.7690]
_cell_formula_units_Z [6]
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  36  0.0293  0.8286  0.3926  1
  Bi  Bi1  18  0.0000  0.3824  0.7500  1
  Bi  Bi2  6  0.0000  0.0000  0.2500  1
  As  As3  6  0.0000  0.0000  0.0000  1
]