data_MgMnSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   3.63
_cell_angle_alpha   107.7
_cell_angle_beta   107.7
_cell_angle_gamma   88.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgMnSe2
_chemical_formula_sum   'Mg1 Mn1 Se2'
_cell_volume   84.1
_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  0.0  1.0
  Mn  Mn1  1  0.62  0.0  0.0  1.0
  Se  Se2  1  0.04  0.23  0.64  1.0
  Se  Se3  1  0.04  0.77  0.64  1.0

data_MgMnSe2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   88.69
_cell_angle_beta   72.3
_cell_angle_gamma   72.3
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgMnSe2
_chemical_formula_sum   'Mg1 Mn1 Se2'
_cell_volume   84.1
_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  0.0  1.0
  Mn  Mn1  1  -0.0  0.38  0.0  1.0
  Se  Se2  1  0.64  0.96  0.23  1.0
  Se  Se3  1  0.64  0.96  0.77  1.0

Mg Mn Se Se