data_Cr2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.76
_cell_length_b   7.06
_cell_length_c   3.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2As
_chemical_formula_sum   'Cr4 As2'
_cell_volume   76.57
_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  Cr2  1  0.43  0.42  0.0  1.0
  Cr  Cr3  1  0.33  0.64  0.0  1.0
  Cr  Cr4  1  0.05  0.11  0.96  1.0
  Cr  Cr5  1  0.71  0.95  0.96  1.0
  As  As0  1  0.0  0.0  0.0  1.0
  As  As1  1  0.38  0.53  0.96  1.0

data_Cr2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.76
_cell_length_b   3.93
_cell_length_c   7.06
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2As
_chemical_formula_sum   'Cr4 As2'
_cell_volume   76.57
_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  0.29  0.04  0.05  1.0
  Cr  Cr1  1  0.57  0.0  0.58  1.0
  Cr  Cr2  1  0.67  0.0  0.36  1.0
  Cr  Cr3  1  0.95  0.04  0.89  1.0
  As  As4  1  0.0  0.0  0.0  1.0
  As  As5  1  0.62  0.04  0.47  1.0

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