data_MoAsP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   5.43
_cell_angle_alpha   94.06
_cell_angle_beta   94.06
_cell_angle_gamma   42.28
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoAsP2
_chemical_formula_sum   'Mo1 As1 P2'
_cell_volume   71.54
_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  Mo1  1  0.64  0.0  0.57  1.0
  As  As0  1  0.29  0.0  0.92  1.0
  P  P2  1  0.51  0.0  1.0  1.0
  P  P3  1  0.2  0.0  0.04  1.0

data_MoAsP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   4.43
_cell_length_c   5.43
_cell_angle_alpha   94.06
_cell_angle_beta   90.0
_cell_angle_gamma   111.14
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoAsP2
_chemical_formula_sum   'Mo1 As1 P2'
_cell_volume   71.54
_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  0.36  0.43  1.0
  As  As1  1  0.0  0.71  0.08  1.0
  P  P2  1  0.0  0.49  0.0  1.0
  P  P3  1  0.0  0.8  0.96  1.0

Mo As P P
Mo As P P 0 2 o o o 0 1 o o o 1 3 o o + 1 2 o o o 