data_MoAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoAs2
_chemical_formula_sum   'Mo2 As4'
_cell_volume   103.48
_cell_formula_units_Z   2
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  Mo4  1  0.35  0.36  0.35  1.0
  Mo  Mo5  1  0.0  0.72  0.05  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  As  As1  1  0.0  0.0  0.7  1.0
  As  As2  1  0.35  0.36  0.05  1.0
  As  As3  1  0.0  0.72  0.35  1.0

data_MoAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   5.4
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoAs2
_chemical_formula_sum   'Mo2 As4'
_cell_volume   103.48
_cell_formula_units_Z   2
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  0.72  0.05  1.0
  Mo  Mo1  1  0.35  0.36  0.35  1.0
  As  As2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.0  0.0  0.7  1.0
  As  As4  1  0.0  0.72  0.35  1.0
  As  As5  1  0.35  0.36  0.05  1.0

Mo Mo As As As As
Mo Mo As As As As 0 4 o o o 1 2 o + o 1 5 o o o 2 3 o o - 2 4 o o o 