data_MnFe2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   2.63
_cell_angle_alpha   104.59
_cell_angle_beta   104.59
_cell_angle_gamma   119.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFe2P
_chemical_formula_sum   'Mn1 Fe2 P1'
_cell_volume   45.51
_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  0.42  0.0  0.0  1.0
  Fe  Fe0  1  0.56  0.06  0.14  1.0
  Fe  Fe1  1  0.56  0.94  0.14  1.0
  P  P3  1  0.0  0.0  0.0  1.0

data_MnFe2P
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.63
_cell_length_b   4.21
_cell_length_c   4.78
_cell_angle_alpha   115.22
_cell_angle_beta   104.59
_cell_angle_gamma   92.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFe2P
_chemical_formula_sum   'Mn1 Fe2 P1'
_cell_volume   45.51
_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  0.42  1.0
  Fe  Fe1  1  0.08  0.94  0.5  1.0
  Fe  Fe2  1  0.2  0.06  0.62  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Mn Fe Fe P
Mn Fe Fe P 0 1 o o o 0 3 o o o 1 2 o - o 1 3 + o o 1 3 o o o 2 3 + + + 2 3 + + o 3 3 o o + 