data_MgFeSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51
_cell_length_b   6.51
_cell_length_c   6.51
_cell_angle_alpha   150.78
_cell_angle_beta   148.72
_cell_angle_gamma   43.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFeSe2
_chemical_formula_sum   'Mg1 Fe1 Se2'
_cell_volume   69.77
_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  Mg1  1  0.0  0.0  0.53  1.0
  Fe  Fe0  1  0.64  0.0  0.53  1.0
  Se  Se2  1  0.64  0.0  0.38  1.0
  Se  Se3  1  0.0  0.0  0.71  1.0

data_MgFeSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.28
_cell_length_b   3.51
_cell_length_c   6.51
_cell_angle_alpha   105.64
_cell_angle_beta   104.61
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFeSe2
_chemical_formula_sum   'Mg1 Fe1 Se2'
_cell_volume   69.77
_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  0.47  0.47  0.47  1.0
  Fe  Fe1  1  0.11  0.47  0.11  1.0
  Se  Se2  1  0.27  0.62  0.27  1.0
  Se  Se3  1  0.29  0.29  0.29  1.0

Mg Fe Se Se