data_[Ca1As2Au1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  As  2.1800  1.1500  0.6600
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [4.0090]
_cell_length_b [5.0820]
_cell_length_c [4.7491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3786]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CaAs2Au]
_chemical_formula_sum '[Ca1 As2 Au1]'
_cell_volume [96.7299]
_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  0.7445  0.5000  0.2626  1
  As  As1  1  0.1687  0.0000  0.9787  1
  As  As2  1  0.2228  0.5000  0.7820  1
  Au  Au3  1  0.3639  0.0000  0.4767  1
]