data_[Ca1Co2Au1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Co  1.8800  1.3500  0.7683
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [3.7676]
_cell_length_b [4.5650]
_cell_length_c [4.6414]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1524]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [CaCo2Au]
_chemical_formula_sum '[Ca1 Co2 Au1]'
_cell_volume [79.8123]
_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  0.5000  0.5000  1
  Co  Co1  2  0.4755  0.0000  0.2610  1
  Au  Au2  1  0.5000  0.5000  0.0000  1
]