data_MgFe2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.78
_cell_length_b   3.95
_cell_length_c   4.96
_cell_angle_alpha   90.0
_cell_angle_beta   98.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFe2P
_chemical_formula_sum   'Mg1 Fe2 P1'
_cell_volume   53.88
_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
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.6  0.97  0.62  1.0
  Fe  Fe1  1  0.45  0.97  0.29  1.0
  P  P3  1  0.03  0.0  0.45  1.0

data_MgFe2P
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   3.95
_cell_length_c   4.96
_cell_angle_alpha   90.0
_cell_angle_beta   98.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFe2P
_chemical_formula_sum   'Mg1 Fe2 P1'
_cell_volume   53.88
_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
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.45  0.97  0.29  1.0
  Fe  Fe2  1  0.6  0.97  0.62  1.0
  P  P3  1  0.03  0.0  0.45  1.0

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