data_YMoP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.87
_cell_length_b   3.87
_cell_length_c   6.23
_cell_angle_alpha   106.21
_cell_angle_beta   106.21
_cell_angle_gamma   55.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMoP2
_chemical_formula_sum   'Y1 Mo1 P2'
_cell_volume   73.22
_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
  Y  Y3  1  0.0  0.0  0.0  1.0
  Mo  Mo0  1  0.43  0.0  0.96  1.0
  P  P1  1  0.25  0.0  0.2  1.0
  P  P2  1  0.62  0.0  0.72  1.0

data_YMoP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.62
_cell_length_b   3.87
_cell_length_c   6.23
_cell_angle_alpha   106.21
_cell_angle_beta   90.0
_cell_angle_gamma   117.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMoP2
_chemical_formula_sum   'Y1 Mo1 P2'
_cell_volume   73.22
_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
  Y  Y0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.57  0.04  1.0
  P  P2  1  0.0  0.38  0.28  1.0
  P  P3  1  0.0  0.75  0.8  1.0

Y Mo P P
Y Mo P P 0 2 o o o 0 1 o o - 0 1 - o - 0 3 - o - 1 2 o o + 1 3 o o o 