data_[Y1Cr1As3]
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 [Pm]
_cell_length_a [5.1070]
_cell_length_b [3.5282]
_cell_length_c [18.7242]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [YCrAs3]
_chemical_formula_sum '[Y1 Cr1 As3]'
_cell_volume [337.3857]
_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
[
  Y  Y0  1  0.6505  0.5000  0.4458  1
  Cr  Cr1  1  0.1332  0.0000  0.4984  1
  As  As2  1  0.1485  0.5000  0.3950  1
  As  As3  1  0.6025  0.0000  0.5670  1
  As  As4  1  0.9517  0.5000  0.5939  1
]