data_CrB2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22
_cell_length_b   4.22
_cell_length_c   4.22
_cell_angle_alpha   139.15
_cell_angle_beta   120.06
_cell_angle_gamma   75.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrB2As
_chemical_formula_sum   'Cr1 B2 As1'
_cell_volume   41.66
_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
  Cr  Cr3  1  0.0  0.0  0.06  1.0
  B  B1  1  0.0  0.0  0.54  1.0
  B  B2  1  0.47  0.0  0.35  1.0
  As  As0  1  0.0  0.11  0.75  1.0

data_CrB2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.95
_cell_length_b   4.22
_cell_length_c   4.22
_cell_angle_alpha   119.97
_cell_angle_beta   110.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrB2As
_chemical_formula_sum   'Cr1 B2 As1'
_cell_volume   41.66
_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
  Cr  Cr0  1  0.94  0.94  0.94  1.0
  B  B1  1  0.12  0.65  0.12  1.0
  B  B2  1  0.46  0.46  0.46  1.0
  As  As3  1  0.25  0.36  0.36  1.0

Cr B B As