data_Mn2FeSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.24
_cell_length_b   3.99
_cell_length_c   4.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2FeSe
_chemical_formula_sum   'Mn2 Fe1 Se1'
_cell_volume   52.59
_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
  Mn  Mn1  1  0.62  0.0  0.03  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.62  1.0  0.0  1.0
  Se  Se3  1  0.0  1.0  0.03  1.0

data_Mn2FeSe
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.24
_cell_length_b   3.99
_cell_length_c   4.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Mn2FeSe
_chemical_formula_sum   'Mn2 Fe1 Se1'
_cell_volume   52.59
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Mn  Mn0  1  0.0  0.5  0.0  1.0
  Mn  Mn1  1  0.62  0.5  0.03  1.0
  Fe  Fe2  1  0.62  0.5  0.0  1.0
  Se  Se3  1  -0.0  0.5  0.03  1.0

Mn Mn Fe Se
Mn Mn Fe Se 0 2 o - o 1 3 o - o 