data_ScMoP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.94
_cell_length_b   4.94
_cell_length_c   4.94
_cell_angle_alpha   49.17
_cell_angle_beta   49.17
_cell_angle_gamma   49.17
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMoP2
_chemical_formula_sum   'Sc1 Mo1 P2'
_cell_volume   63.52
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.0  0.0  0.5  1.0
  P  P1  1  0.0  0.0  0.95  1.0
  P  P2  1  0.0  0.0  0.05  1.0

data_ScMoP2
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   7.12
_cell_length_b   4.11
_cell_length_c   4.94
_cell_angle_alpha   90.0
_cell_angle_beta   118.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   ScMoP2
_chemical_formula_sum   'Sc2 Mo2 P4'
_cell_volume   127.05
_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, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  '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
  Sc  Sc0  2  0.0  0.0  0.0  1.0
  Mo  Mo1  2  0.0  0.0  0.5  1.0
  P  P2  4  0.0  0.0  0.05  1.0

Sc Mo P P