data_[Mg2H2Se2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  H  2.2000  0.2500  0.0000
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.5192]
_cell_length_b [2.9884]
_cell_length_c [6.4725]
_cell_angle_alpha [90.0000]
_cell_angle_beta [114.7483]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [MgHSe]
_chemical_formula_sum '[Mg2 H2 Se2]'
_cell_volume [96.9492]
_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  0.3522  0.7500  0.7109  1
  H  H1  2  0.4379  0.2500  0.8950  1
  Se  Se2  2  0.1547  0.2500  0.3034  1
]