data_ReB2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04
_cell_length_b   5.53
_cell_length_c   5.53
_cell_angle_alpha   30.63
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReB2As
_chemical_formula_sum   'Re1 B2 As1'
_cell_volume   47.35
_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
  Re  Re3  1  0.52  0.0  0.81  1.0
  B  B1  1  0.0  0.0  0.26  1.0
  B  B2  1  0.52  0.0  0.45  1.0
  As  As0  1  0.0  0.0  0.48  1.0

data_ReB2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   3.04
_cell_length_c   5.53
_cell_angle_alpha   90.0
_cell_angle_beta   105.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReB2As
_chemical_formula_sum   'Re1 B2 As1'
_cell_volume   47.35
_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
  Re  Re0  1  0.19  0.52  0.19  1.0
  B  B1  1  0.55  0.52  0.55  1.0
  B  B2  1  0.74  0.0  0.74  1.0
  As  As3  1  0.52  0.0  0.52  1.0

Re B B As
Re B B As 0 3 o o o 0 3 + o o 0 2 o o o 1 3 o o o 1 2 - o o 2 3 o o o 2 3 + o o 