data_MnFe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   144.79
_cell_angle_beta   131.37
_cell_angle_gamma   61.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFe2Se
_chemical_formula_sum   'Mn1 Fe2 Se1'
_cell_volume   48.98
_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  Mn2  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.47  0.0  0.16  1.0
  Fe  Fe1  1  0.0  1.0  0.02  1.0
  Se  Se3  1  0.0  0.0  0.17  1.0

data_MnFe2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   4.0
_cell_length_c   4.85
_cell_angle_alpha   114.32
_cell_angle_beta   107.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFe2Se
_chemical_formula_sum   'Mn1 Fe2 Se1'
_cell_volume   48.98
_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  Mn0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.31  0.84  0.31  1.0
  Fe  Fe2  1  0.98  0.98  0.98  1.0
  Se  Se3  1  0.83  0.83  0.83  1.0

Mn Fe Fe Se