data_[Y3Cr3As6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Cr  1.6600  1.4000  0.9400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.8944]
_cell_length_b [3.8944]
_cell_length_c [18.7164]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [YCrAs2]
_chemical_formula_sum '[Y3 Cr3 As6]'
_cell_volume [245.8334]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.2460  1
  Cr  Cr1  3  0.0000  0.0000  0.4212  1
  As  As2  3  0.0000  0.0000  0.0157  1
  As  As3  3  0.0000  0.0000  0.8165  1
]