data_CrBAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   4.32
_cell_angle_alpha   140.34
_cell_angle_beta   140.34
_cell_angle_gamma   57.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrBAs
_chemical_formula_sum   'Cr1 B1 As1'
_cell_volume   32.51
_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  Cr2  1  0.0  0.0  0.36  1.0
  B  B1  1  0.0  0.0  0.25  1.0
  As  As0  1  0.0  0.0  0.55  1.0

data_CrBAs
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.14
_cell_length_b   4.14
_cell_length_c   4.32
_cell_angle_alpha   90.0
_cell_angle_beta   118.67
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CrBAs
_chemical_formula_sum   'Cr2 B2 As2'
_cell_volume   65.02
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  0.36  0.0  0.36  1.0
  B  B1  2  0.25  0.0  0.25  1.0
  As  As2  2  0.05  0.5  0.55  1.0

Cr B As
Cr B As 0 1 o o o 0 2 o o o 