data_MnPPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.56
_cell_angle_alpha   117.6
_cell_angle_beta   117.6
_cell_angle_gamma   38.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnPPt2
_chemical_formula_sum   'Mn1 P1 Pt2'
_cell_volume   59.53
_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  0.29  0.0  0.69  1.0
  P  P1  1  0.14  0.0  0.33  1.0
  Pt  Pt2  1  0.39  0.0  0.04  1.0
  Pt  Pt3  1  0.72  0.0  0.9  1.0

data_MnPPt2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.23
_cell_length_b   4.56
_cell_length_c   4.91
_cell_angle_alpha   117.6
_cell_angle_beta   109.22
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnPPt2
_chemical_formula_sum   'Mn1 P1 Pt2'
_cell_volume   59.53
_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  0.69  0.29  1.0
  P  P1  1  0.0  0.33  0.14  1.0
  Pt  Pt2  1  0.0  0.04  0.39  1.0
  Pt  Pt3  1  0.0  0.9  0.72  1.0

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