data_[Y12As4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [9.0382]
_cell_length_b [12.4630]
_cell_length_c [4.0373]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Y3As]
_chemical_formula_sum '[Y12 As4]'
_cell_volume [454.7697]
_cell_formula_units_Z [4]
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
[
  Y  Y0  8  0.1970  0.3709  0.2500  1
  Y  Y1  4  0.0000  0.1064  0.2500  1
  As  As2  4  0.0000  0.2681  0.7500  1
]