data_Mn2Si5P3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.83
_cell_length_b   10.83
_cell_length_c   4.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2Si5P3
_chemical_formula_sum   'Mn8 Si20 P12'
_cell_volume   555.55
_cell_formula_units_Z   4
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  0.85  0.97  0.0  1.0
  Mn  Mn1  1  0.98  0.85  0.0  1.0
  Mn  Mn2  1  0.85  0.85  0.0  1.0
  Mn  Mn3  1  0.97  0.98  0.0  1.0
  Mn  Mn4  1  0.57  0.39  0.37  1.0
  Mn  Mn5  1  0.26  0.44  0.37  1.0
  Mn  Mn6  1  0.39  0.26  0.37  1.0
  Mn  Mn7  1  0.44  0.57  0.37  1.0
  Si  Si20  1  0.0  0.0  0.2  1.0
  Si  Si21  1  0.41  0.41  0.17  1.0
  Si  Si22  1  0.0  0.0  0.54  1.0
  Si  Si23  1  0.41  0.41  0.57  1.0
  Si  Si24  1  0.64  0.05  0.18  1.0
  Si  Si25  1  0.19  0.78  0.18  1.0
  Si  Si26  1  0.78  0.64  0.18  1.0
  Si  Si27  1  0.05  0.19  0.18  1.0
  Si  Si28  1  0.19  0.78  0.55  1.0
  Si  Si29  1  0.64  0.05  0.55  1.0
  Si  Si30  1  0.05  0.19  0.55  1.0
  Si  Si31  1  0.78  0.64  0.55  1.0
  Si  Si32  1  0.16  0.28  0.0  1.0
  Si  Si33  1  0.67  0.55  0.0  1.0
  Si  Si34  1  0.55  0.16  0.0  1.0
  Si  Si35  1  0.28  0.67  0.0  1.0
  Si  Si36  1  0.25  0.69  0.37  1.0
  Si  Si37  1  0.58  0.14  0.37  1.0
  Si  Si38  1  0.69  0.58  0.37  1.0
  Si  Si39  1  0.14  0.25  0.37  1.0
  P  P8  1  0.0  0.41  0.18  1.0
  P  P9  1  0.41  0.0  0.18  1.0
  P  P10  1  0.0  0.41  0.55  1.0
  P  P11  1  0.41  0.0  0.55  1.0
  P  P12  1  0.78  0.75  0.0  1.0
  P  P13  1  0.05  0.08  0.0  1.0
  P  P14  1  0.08  0.78  0.0  1.0
  P  P15  1  0.75  0.05  0.0  1.0
  P  P16  1  0.64  0.16  0.37  1.0
  P  P17  1  0.19  0.67  0.37  1.0
  P  P18  1  0.16  0.19  0.37  1.0
  P  P19  1  0.67  0.64  0.37  1.0

data_Mn2Si5P3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.74
_cell_length_b   10.83
_cell_length_c   10.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2Si5P3
_chemical_formula_sum   'Mn8 Si20 P12'
_cell_volume   555.55
_cell_formula_units_Z   4
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  0.85  0.97  1.0
  Mn  Mn1  1  0.0  0.85  0.85  1.0
  Mn  Mn2  1  0.0  0.97  0.98  1.0
  Mn  Mn3  1  0.0  0.98  0.85  1.0
  Mn  Mn4  1  0.37  0.26  0.44  1.0
  Mn  Mn5  1  0.37  0.39  0.26  1.0
  Mn  Mn6  1  0.37  0.44  0.57  1.0
  Mn  Mn7  1  0.37  0.57  0.39  1.0
  Si  Si8  1  0.0  0.16  0.28  1.0
  Si  Si9  1  0.0  0.28  0.67  1.0
  Si  Si10  1  0.0  0.55  0.16  1.0
  Si  Si11  1  0.0  0.67  0.55  1.0
  Si  Si12  1  0.17  0.41  0.41  1.0
  Si  Si13  1  0.18  0.05  0.19  1.0
  Si  Si14  1  0.18  0.19  0.78  1.0
  Si  Si15  1  0.18  0.64  0.05  1.0
  Si  Si16  1  0.18  0.78  0.64  1.0
  Si  Si17  1  0.2  0.0  0.0  1.0
  Si  Si18  1  0.37  0.14  0.25  1.0
  Si  Si19  1  0.37  0.25  0.69  1.0
  Si  Si20  1  0.37  0.58  0.14  1.0
  Si  Si21  1  0.37  0.69  0.58  1.0
  Si  Si22  1  0.54  0.0  0.0  1.0
  Si  Si23  1  0.55  0.05  0.19  1.0
  Si  Si24  1  0.55  0.19  0.78  1.0
  Si  Si25  1  0.55  0.64  0.05  1.0
  Si  Si26  1  0.55  0.78  0.64  1.0
  Si  Si27  1  0.57  0.41  0.41  1.0
  P  P28  1  0.0  0.05  0.08  1.0
  P  P29  1  0.0  0.08  0.78  1.0
  P  P30  1  0.0  0.75  0.05  1.0
  P  P31  1  0.0  0.78  0.75  1.0
  P  P32  1  0.18  0.0  0.41  1.0
  P  P33  1  0.18  0.41  0.0  1.0
  P  P34  1  0.37  0.16  0.19  1.0
  P  P35  1  0.37  0.19  0.67  1.0
  P  P36  1  0.37  0.64  0.16  1.0
  P  P37  1  0.37  0.67  0.64  1.0
  P  P38  1  0.55  0.0  0.41  1.0
  P  P39  1  0.55  0.41  0.0  1.0

Mn Mn Mn Mn Mn Mn Mn Mn Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si P P P P P P P P P P P P