data_Mg2SbSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.98
_cell_length_b   8.98
_cell_length_c   8.98
_cell_angle_alpha   26.75
_cell_angle_beta   26.75
_cell_angle_gamma   26.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2SbSe
_chemical_formula_sum   'Mg2 Sb1 Se1'
_cell_volume   129.37
_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
  Mg  Mg0  1  0.0  0.0  0.69  1.0
  Mg  Mg1  1  0.0  0.0  0.28  1.0
  Sb  Sb2  1  0.0  0.0  0.45  1.0
  Se  Se3  1  0.0  0.0  0.52  1.0

data_Mg2SbSe
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.2
_cell_length_b   4.15
_cell_length_c   8.98
_cell_angle_alpha   90.0
_cell_angle_beta   105.49
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Mg2SbSe
_chemical_formula_sum   'Mg4 Sb2 Se2'
_cell_volume   258.74
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.0  0.0  0.31  1.0
  Mg  Mg1  2  0.0  0.0  0.72  1.0
  Sb  Sb2  2  0.0  0.0  0.55  1.0
  Se  Se3  2  0.0  0.0  0.48  1.0

Mg Mg Sb Se