data_[Ba4Mg2Se2]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [12.8064]
_cell_length_b [4.4291]
_cell_length_c [5.4668]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7564]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ba2MgSe]
_chemical_formula_sum '[Ba4 Mg2 Se2]'
_cell_volume [305.5916]
_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
[
  Ba  Ba0  2  0.0160  0.0000  0.8509  1
  Ba  Ba1  2  0.2418  0.5000  0.4023  1
  Mg  Mg2  2  0.4573  0.0000  0.3154  1
  Se  Se3  2  0.2849  0.0000  0.9315  1
]