data_MoP2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.73
_cell_length_b   4.73
_cell_length_c   4.73
_cell_angle_alpha   129.44
_cell_angle_beta   129.44
_cell_angle_gamma   74.31
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoP2Se
_chemical_formula_sum   'Mo1 P2 Se1'
_cell_volume   61.39
_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
  Mo  Mo0  1  0.0  0.0  0.77  1.0
  P  P1  1  0.0  0.02  0.88  1.0
  P  P2  1  0.02  0.0  0.88  1.0
  Se  Se3  1  0.0  0.0  0.0  1.0

data_MoP2Se
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.71
_cell_length_b   5.71
_cell_length_c   4.73
_cell_angle_alpha   90.0
_cell_angle_beta   127.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MoP2Se
_chemical_formula_sum   'Mo2 P4 Se2'
_cell_volume   122.78
_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
  Mo  Mo0  2  0.0  0.0  0.77  1.0
  P  P1  4  0.49  0.49  0.87  1.0
  Se  Se2  2  0.0  0.0  0.0  1.0

Mo P P Se