data_MgFePO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   7.02
_cell_angle_alpha   105.03
_cell_angle_beta   105.03
_cell_angle_gamma   99.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFePO5
_chemical_formula_sum   'Mg2 Fe2 P2 O10'
_cell_volume   183.24
_cell_formula_units_Z   2
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  0.39  0.52  0.27  1.0
  Mg  Mg1  1  0.69  0.0  0.07  1.0
  Fe  Fe2  1  0.99  0.59  0.29  1.0
  Fe  Fe3  1  0.63  0.56  0.08  1.0
  P  P4  1  0.36  0.78  0.86  1.0
  P  P5  1  0.23  0.14  0.65  1.0
  O  O6  1  0.49  0.41  0.57  1.0
  O  O7  1  0.55  0.97  0.88  1.0
  O  O8  1  0.21  0.3  0.62  1.0
  O  O9  1  0.85  0.06  0.36  1.0
  O  O10  1  0.39  0.31  0.68  1.0
  O  O11  1  0.77  0.11  0.94  1.0
  O  O12  1  0.01  0.95  0.11  1.0
  O  O13  1  0.16  0.65  0.89  1.0
  O  O14  1  0.91  0.54  0.63  1.0
  O  O15  1  0.78  0.52  0.86  1.0

data_MgFePO5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   7.02
_cell_angle_alpha   105.03
_cell_angle_beta   105.03
_cell_angle_gamma   99.26
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFePO5
_chemical_formula_sum   'Mg2 Fe2 P2 O10'
_cell_volume   183.24
_cell_formula_units_Z   2
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  0.39  0.52  0.27  1.0
  Mg  Mg1  1  0.69  0.0  0.07  1.0
  Fe  Fe2  1  0.63  0.56  0.08  1.0
  Fe  Fe3  1  0.99  0.59  0.29  1.0
  P  P4  1  0.23  0.14  0.65  1.0
  P  P5  1  0.36  0.78  0.86  1.0
  O  O6  1  0.01  0.95  0.11  1.0
  O  O7  1  0.16  0.65  0.89  1.0
  O  O8  1  0.21  0.3  0.62  1.0
  O  O9  1  0.39  0.31  0.68  1.0
  O  O10  1  0.49  0.41  0.57  1.0
  O  O11  1  0.55  0.97  0.88  1.0
  O  O12  1  0.77  0.11  0.94  1.0
  O  O13  1  0.78  0.52  0.86  1.0
  O  O14  1  0.85  0.06  0.36  1.0
  O  O15  1  0.91  0.54  0.63  1.0

Mg Mg Fe Fe P P O O O O O O O O O O
Mg Mg Fe Fe P P O O O O O O O O O O 0 2 - o o 0 6 o o o 0 3 o o o 1 7 o - - 1 11 o o - 1 3 o - o 1 9 o o o 1 12 + - o 2 3 o o o 2 14 o o o 2 12 + o o 2 9 o + o 3 15 o o - 4 13 o o o 4 7 o o o 5 8 o o o 5 10 o o o 5 9 - o o 6 10 o o o 6 14 o o o 6 15 o o o 7 11 o + o 8 10 o o o 8 9 - o o 8 14 - o o 9 12 + - o 10 15 o o o 11 12 + - + 13 14 - o o 13 15 - o o 14 15 o o o 