data_[B1Au2C1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  B  2.0400  0.8500  0.4100
  Au  2.5400  1.3500  1.0700
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.5045]
_cell_length_b [2.8255]
_cell_length_c [5.1559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.0193]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [BAu2C]
_chemical_formula_sum '[B1 Au2 C1]'
_cell_volume [64.6189]
_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
[
  B  B0  1  0.7319  0.5000  0.0689  1
  Au  Au1  1  0.3149  0.0000  0.2288  1
  Au  Au2  1  0.3636  0.5000  0.7165  1
  C  C3  1  0.8258  0.0000  0.1255  1
]