data_[Ba8Mg4As8]
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
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.6132]
_cell_length_b [17.4963]
_cell_length_c [8.2475]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ba2MgAs2]
_chemical_formula_sum '[Ba8 Mg4 As8]'
_cell_volume [665.6875]
_cell_formula_units_Z [4]
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  4  0.0000  0.2955  0.8923  1
  Ba  Ba1  4  0.0000  0.4590  0.2271  1
  Mg  Mg2  4  0.0000  0.0928  0.0830  1
  As  As3  4  0.0000  0.0574  0.4228  1
  As  As4  4  0.0000  0.3321  0.5092  1
]