data_CrAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   5.3
_cell_angle_alpha   147.38
_cell_angle_beta   135.35
_cell_angle_gamma   56.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrAs
_chemical_formula_sum   'Cr2 As2'
_cell_volume   55.96
_cell_formula_units_Z   2
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  Cr2  1  0.0  0.02  0.09  1.0
  Cr  Cr3  1  0.49  0.99  0.58  1.0
  As  As0  1  0.49  0.01  0.01  1.0
  As  As1  1  0.0  0.01  0.66  1.0

data_CrAs
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.98
_cell_length_b   4.03
_cell_length_c   5.3
_cell_angle_alpha   112.32
_cell_angle_beta   106.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   CrAs
_chemical_formula_sum   'Cr2 As2'
_cell_volume   55.96
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.5  0.75  0.51  1.0
  As  As1  2  0.07  0.83  0.07  1.0

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