data_[Mg2Sb2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [6.6097]
_cell_length_b [4.6095]
_cell_length_c [10.7649]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1448]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MgSbSe3]
_chemical_formula_sum '[Mg2 Sb2 Se6]'
_cell_volume [322.8499]
_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
[
  Mg  Mg0  2  0.0185  0.7500  0.8232  1
  Sb  Sb1  2  0.4351  0.7500  0.3067  1
  Se  Se2  2  0.1619  0.7500  0.0967  1
  Se  Se3  2  0.2142  0.2500  0.7727  1
  Se  Se4  2  0.2981  0.2500  0.3870  1
]