data_[Co1Au1Br3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Co  1.8800  1.3500  0.7683
  Au  2.5400  1.3500  1.0700
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P2]
_cell_length_a [4.0433]
_cell_length_b [18.3260]
_cell_length_c [7.4375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.6256]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [3]
_chemical_formula_structural [CoAuBr3]
_chemical_formula_sum '[Co1 Au1 Br3]'
_cell_volume [548.4447]
_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
[
  Co  Co0  1  0.5000  0.5383  0.0000  1
  Au  Au1  1  0.0000  0.4357  0.0000  1
  Br  Br2  2  0.3251  0.4525  0.7423  1
  Br  Br3  1  0.0000  0.6172  0.0000  1
]