data_MnFeP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.67
_cell_length_b   2.67
_cell_length_c   7.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFeP2
_chemical_formula_sum   'Mn1 Fe1 P2'
_cell_volume   50.41
_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  0.0  0.0  0.26  1.0
  Fe  Fe0  1  0.33  0.33  0.59  1.0
  P  P2  1  0.33  0.33  0.64  1.0
  P  P3  1  0.0  0.0  0.25  1.0

data_MnFeP2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   7.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnFeP2
_chemical_formula_sum   'Mn2 Fe2 P4'
_cell_volume   100.83
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.26  1.0
  Fe  Fe1  2  0.33  0.0  0.59  1.0
  P  P2  2  0.0  0.0  0.25  1.0
  P  P3  2  0.33  0.0  0.64  1.0

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