data_[Ba4Mg3Zn1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Mg  1.3100  1.5000  0.8600
  Zn  1.6500  1.3500  0.8800
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [4.8544]
_cell_length_b [5.3659]
_cell_length_c [12.5878]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Ba4Mg3Zn]
_chemical_formula_sum '[Ba4 Mg3 Zn1]'
_cell_volume [327.8890]
_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  0.0000  0.0000  0.1460  1.0
  Ba  Ba1  1  0.0000  0.5000  0.8638  1.0
  Ba  Ba2  1  0.5000  0.0000  0.6538  1.0
  Ba  Ba3  1  0.5000  0.5000  0.3365  1.0
  Mg  Mg4  1  0.0000  0.0000  0.4352  1.0
  Mg  Mg5  1  0.0000  0.5000  0.5611  1.0
  Mg  Mg6  1  0.5000  0.0000  0.9424  1.0
  Zn  Zn7  1  0.5000  0.5000  0.0611  1.0
]