data_FeBi2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25
_cell_length_b   5.25
_cell_length_c   5.25
_cell_angle_alpha   124.68
_cell_angle_beta   124.68
_cell_angle_gamma   82.07
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeBi2As
_chemical_formula_sum   'Fe1 Bi2 As1'
_cell_volume   93.84
_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
  Fe  Fe3  1  0.0  0.0  0.0  1.0
  Bi  Bi1  1  0.0  0.43  0.98  1.0
  Bi  Bi2  1  0.43  0.0  0.98  1.0
  As  As0  1  0.0  0.0  0.96  1.0

data_FeBi2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.89
_cell_length_b   6.89
_cell_length_c   5.25
_cell_angle_alpha   90.0
_cell_angle_beta   131.03
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeBi2As
_chemical_formula_sum   'Fe2 Bi4 As2'
_cell_volume   187.67
_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
  Fe  Fe0  2  0.0  0.0  0.0  1.0
  Bi  Bi1  4  0.24  0.22  0.46  1.0
  As  As2  2  0.04  0.0  0.04  1.0

Fe Bi Bi As
Fe Bi Bi As 0 3 o o - 0 1 o o - 0 2 o o - 1 3 o o o 2 3 o o o 