data_Sn2GeP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.78
_cell_length_b   3.68
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   97.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2GeP
_chemical_formula_sum   'Sn2 Ge1 P1'
_cell_volume   90.17
_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
  Sn  Sn2  1  0.45  0.84  0.53  1.0
  Sn  Sn3  1  0.49  0.84  0.94  1.0
  Ge  Ge0  1  0.58  0.0  0.24  1.0
  P  P1  1  0.0  0.0  0.0  1.0

data_Sn2GeP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   3.78
_cell_length_c   6.53
_cell_angle_alpha   97.37
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2GeP
_chemical_formula_sum   'Sn2 Ge1 P1'
_cell_volume   90.17
_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
  Sn  Sn0  1  0.16  0.51  0.06  1.0
  Sn  Sn1  1  0.16  0.55  0.47  1.0
  Ge  Ge2  1  0.0  0.42  0.76  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Sn Sn Ge P
Sn Sn Ge P 0 2 o + o 1 3 o + + 1 3 + + + 1 2 o + + 2 3 + o o 