data_MoP2Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.25
_cell_length_b   6.25
_cell_length_c   6.25
_cell_angle_alpha   151.12
_cell_angle_beta   137.18
_cell_angle_gamma   52.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoP2Se
_chemical_formula_sum   'Mo1 P2 Se1'
_cell_volume   79.79
_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  0.28  0.03  1.0
  P  P1  1  0.0  0.0  0.93  1.0
  P  P2  1  0.56  0.0  0.58  1.0
  Se  Se3  1  0.0  0.0  0.67  1.0

data_MoP2Se
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.12
_cell_length_b   4.56
_cell_length_c   6.25
_cell_angle_alpha   111.41
_cell_angle_beta   104.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoP2Se
_chemical_formula_sum   'Mo1 P2 Se1'
_cell_volume   79.79
_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  0.72  0.75  0.75  1.0
  P  P1  1  0.0  0.58  0.02  1.0
  P  P2  1  0.0  0.93  0.93  1.0
  Se  Se3  1  0.0  0.67  0.67  1.0

Mo P P Se