data_CrAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.52
_cell_length_b   6.26
_cell_length_c   2.94
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrAs2
_chemical_formula_sum   'Cr2 As4'
_cell_volume   101.57
_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  Cr4  1  0.0  0.0  0.0  1.0
  Cr  Cr5  1  0.76  0.13  0.47  1.0
  As  As0  1  0.04  0.98  0.0  1.0
  As  As1  1  0.48  0.27  0.0  1.0
  As  As2  1  0.8  0.4  0.47  1.0
  As  As3  1  0.72  0.85  0.47  1.0

data_CrAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   5.52
_cell_length_c   6.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrAs2
_chemical_formula_sum   'Cr2 As4'
_cell_volume   101.57
_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  Cr0  1  0.0  0.0  0.0  1.0
  Cr  Cr1  1  0.47  0.76  0.13  1.0
  As  As2  1  0.0  0.04  0.98  1.0
  As  As3  1  0.0  0.48  0.27  1.0
  As  As4  1  0.47  0.72  0.85  1.0
  As  As5  1  0.47  0.8  0.4  1.0

Cr Cr As As As As
Cr Cr As As As As 0 2 o - o 0 1 - o o 1 5 o - o 1 4 o o o 1 3 o o + 1 3 o o o 3 4 o o - 3 4 o o o 