data_SiMoP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.58
_cell_length_c   4.58
_cell_angle_alpha   139.24
_cell_angle_beta   139.24
_cell_angle_gamma   59.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiMoP
_chemical_formula_sum   'Si1 Mo1 P1'
_cell_volume   40.67
_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
  Si  Si2  1  0.0  0.0  0.33  1.0
  Mo  Mo0  1  0.0  0.0  0.98  1.0
  P  P1  1  0.0  0.0  0.65  1.0

data_SiMoP
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   4.58
_cell_angle_alpha   90.0
_cell_angle_beta   119.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SiMoP
_chemical_formula_sum   'Si2 Mo2 P2'
_cell_volume   81.35
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Si  Si0  2  0.33  0.0  0.33  1.0
  Mo  Mo1  2  0.48  0.5  0.98  1.0
  P  P2  2  0.15  0.5  0.65  1.0

Si Mo P
Si Mo P 0 1 o o - 0 2 o o o 1 2 o o o 