data_[Ca3Bi1Au14]
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
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.5601]
_cell_length_b [5.5601]
_cell_length_c [14.1565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ca3BiAu14]
_chemical_formula_sum '[Ca3 Bi1 Au14]'
_cell_volume [379.0058]
_cell_formula_units_Z [1]
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  0.0000  0.0000  0.0076  1.0
  Ca  Ca1  1  0.3333  0.6667  0.3332  1.0
  Ca  Ca2  1  0.6667  0.3333  0.6560  1.0
  Bi  Bi3  1  0.0000  0.0000  0.7527  1.0
  Au  Au4  3  0.0012  0.5006  0.8801  1.0
  Au  Au5  3  0.1672  0.3343  0.5365  1.0
  Au  Au6  3  0.3337  0.1669  0.2091  1.0
  Au  Au7  1  0.0000  0.0000  0.3740  1.0
  Au  Au8  1  0.3333  0.6667  0.0887  1.0
  Au  Au9  1  0.3333  0.6667  0.7070  1.0
  Au  Au10  1  0.6667  0.3333  0.0448  1.0
  Au  Au11  1  0.6667  0.3333  0.4087  1.0
]