data_MnFe2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   2.95
_cell_angle_alpha   105.79
_cell_angle_beta   105.79
_cell_angle_gamma   120.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFe2Se
_chemical_formula_sum   'Mn1 Fe2 Se1'
_cell_volume   55.46
_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  0.46  0.78  0.23  1.0
  Fe  Fe1  1  0.46  0.22  0.23  1.0
  Se  Se3  1  0.54  0.0  0.0  1.0

data_MnFe2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   4.25
_cell_length_c   5.11
_cell_angle_alpha   113.83
_cell_angle_beta   105.79
_cell_angle_gamma   92.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFe2Se
_chemical_formula_sum   'Mn1 Fe2 Se1'
_cell_volume   55.46
_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  0.02  0.78  0.24  1.0
  Fe  Fe2  1  0.45  0.22  0.68  1.0
  Se  Se3  1  0.0  0.0  0.54  1.0

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