data_ReBi2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   7.21
_cell_angle_alpha   97.54
_cell_angle_beta   97.54
_cell_angle_gamma   44.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReBi2As
_chemical_formula_sum   'Re1 Bi2 As1'
_cell_volume   101.34
_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  0.74  0.0  0.94  1.0
  Bi  Bi1  1  0.19  0.0  0.51  1.0
  Bi  Bi2  1  0.15  0.0  0.85  1.0
  As  As0  1  0.17  0.0  0.41  1.0

data_ReBi2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   4.49
_cell_length_c   7.21
_cell_angle_alpha   97.54
_cell_angle_beta   90.0
_cell_angle_gamma   112.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReBi2As
_chemical_formula_sum   'Re1 Bi2 As1'
_cell_volume   101.34
_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  0.0  0.26  0.06  1.0
  Bi  Bi1  1  0.0  0.81  0.49  1.0
  Bi  Bi2  1  0.0  0.85  0.15  1.0
  As  As3  1  0.0  0.83  0.59  1.0

Re Bi Bi As
Re Bi Bi As 0 2 + o o 1 3 o o o 