data_[Cr3Ni6As3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  Ni  1.9100  1.3500  0.7400
  As  2.1800  1.1500  0.6600
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.7347]
_cell_length_b [2.7347]
_cell_length_c [23.3171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CrNi2As]
_chemical_formula_sum '[Cr3 Ni6 As3]'
_cell_volume [151.0179]
_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
[
  Cr  Cr0  3  0.0000  0.0000  0.2505  1
  Ni  Ni1  3  0.0000  0.0000  0.7514  1
  Ni  Ni2  3  0.0000  0.0000  0.9990  1
  As  As3  3  0.0000  0.0000  0.4991  1
]