data_SiMoAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.95
_cell_length_b   8.95
_cell_length_c   8.95
_cell_angle_alpha   19.6
_cell_angle_beta   19.6
_cell_angle_gamma   19.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SiMoAs2
_chemical_formula_sum   'Si1 Mo1 As2'
_cell_volume   70.61
_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
  Si  Si3  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.0  0.0  0.16  1.0
  As  As0  1  0.0  0.0  0.31  1.0
  As  As1  1  0.0  0.0  0.02  1.0

data_SiMoAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.28
_cell_length_b   3.05
_cell_length_c   8.95
_cell_angle_alpha   90.0
_cell_angle_beta   101.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SiMoAs2
_chemical_formula_sum   'Si2 Mo2 As4'
_cell_volume   141.21
_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
  Si  Si0  2  0.0  0.0  0.0  1.0
  Mo  Mo1  2  0.0  0.0  0.84  1.0
  As  As2  2  0.0  0.0  0.69  1.0
  As  As3  2  0.0  0.0  0.98  1.0

Si Mo As As