data_CdMo2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.22
_cell_length_b   3.22
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CdMo2As
_chemical_formula_sum   'Cd1 Mo2 As1'
_cell_volume   72.1
_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
  Cd  Cd1  1  0.61  0.61  0.3  1.0
  Mo  Mo2  1  0.0  0.0  0.28  1.0
  Mo  Mo3  1  0.61  0.61  0.72  1.0
  As  As0  1  0.0  0.0  0.11  1.0

data_CdMo2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.56
_cell_length_b   4.56
_cell_length_c   6.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CdMo2As
_chemical_formula_sum   'Cd2 Mo4 As2'
_cell_volume   144.21
_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
  Cd  Cd0  2  0.11  0.5  0.3  1.0
  Mo  Mo1  2  0.0  0.0  0.28  1.0
  Mo  Mo2  2  0.11  0.5  0.72  1.0
  As  As3  2  0.0  0.0  0.11  1.0

Cd Mo Mo As
Cd Mo Mo As 0 3 + + o 0 1 + + o 0 2 o o o 1 3 o o o 1 2 o - o 1 2 - o o 1 2 - - o 2 3 o o + 2 3 o + + 2 3 + o + 2 3 + + + 2 2 + o o 2 2 o + o 