data_[Sr2Ca2Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  Ca  1.0000  1.8000  1.1400
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.2079]
_cell_length_b [5.4946]
_cell_length_c [6.3477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.6985]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [SrCaAu]
_chemical_formula_sum '[Sr2 Ca2 Au2]'
_cell_volume [209.4356]
_cell_formula_units_Z [2]
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
[
  Sr  Sr0  2  0.2130  0.2500  0.9090  1.0
  Ca  Ca1  2  0.3235  0.7500  0.5018  1.0
  Au  Au2  2  0.1348  0.2500  0.3783  1.0
]