data_[Ba1Mn1Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mn  1.5500  1.4000  0.6483
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.7664]
_cell_length_b [4.1187]
_cell_length_c [6.8382]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [BaMnAu2]
_chemical_formula_sum '[Ba1 Mn1 Au2]'
_cell_volume [106.0808]
_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
[
  Ba  Ba0  1  0.5000  0.0000  0.5268  1
  Mn  Mn1  1  0.5000  0.5000  0.0758  1
  Au  Au2  1  0.0000  0.0000  0.1070  1
  Au  Au3  1  0.0000  0.5000  0.7904  1
]