data_[Cd4Mo1As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Mo  2.1600  1.4500  0.7750
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.6927]
_cell_length_b [5.6939]
_cell_length_c [18.9391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Cd4MoAs4]
_chemical_formula_sum '[Cd4 Mo1 As4]'
_cell_volume [613.8858]
_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  Cd0  2  0.9267  0.2488  0.5598  1
  Cd  Cd1  1  0.4806  0.5000  0.4507  1
  Cd  Cd2  1  0.9677  0.0000  0.3995  1
  Mo  Mo3  1  0.3280  0.0000  0.5110  1
  As  As4  2  0.4725  0.2771  0.6004  1
  As  As5  1  0.4907  0.0000  0.3924  1
  As  As6  1  0.9928  0.5000  0.4260  1
]