data_[Cr1Ni1As3]
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 [Pmm2]
_cell_length_a [3.7803]
_cell_length_b [4.1675]
_cell_length_c [18.1062]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [CrNiAs3]
_chemical_formula_sum '[Cr1 Ni1 As3]'
_cell_volume [285.2518]
_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
[
  Cr  Cr0  1  0.0000  0.5000  0.5280  1
  Ni  Ni1  1  0.5000  0.0000  0.5135  1
  As  As2  1  0.0000  0.0000  0.4263  1
  As  As3  1  0.0000  0.0000  0.5979  1
  As  As4  1  0.5000  0.5000  0.4343  1
]