data_YCr2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   3.93
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   101.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YCr2As
_chemical_formula_sum   'Y1 Cr2 As1'
_cell_volume   70.6
_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  Y3  1  0.09  0.97  1.0  1.0
  Cr  Cr1  1  0.31  0.97  0.3  1.0
  Cr  Cr2  1  0.29  0.0  0.63  1.0
  As  As0  1  0.5  0.0  0.3  1.0

data_YCr2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   3.93
_cell_length_c   5.61
_cell_angle_alpha   90.0
_cell_angle_beta   101.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YCr2As
_chemical_formula_sum   'Y1 Cr2 As1'
_cell_volume   70.6
_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  0.09  0.97  1.0  1.0
  Cr  Cr1  1  0.29  0.0  0.63  1.0
  Cr  Cr2  1  0.31  0.97  0.3  1.0
  As  As3  1  0.5  0.0  0.3  1.0

Y Cr Cr As
Y Cr Cr As 0 3 o + + 0 1 o o + 0 2 o + o 1 3 o + o 1 2 o + o 2 3 o o o 