data_FeBiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.52
_cell_length_b   8.52
_cell_length_c   8.52
_cell_angle_alpha   22.55
_cell_angle_beta   22.55
_cell_angle_gamma   22.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeBiAs2
_chemical_formula_sum   'Fe1 Bi1 As2'
_cell_volume   79.67
_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  Bi2  1  0.0  0.0  0.44  1.0
  As  As0  1  0.0  0.0  0.89  1.0
  As  As1  1  0.0  0.0  0.99  1.0

data_FeBiAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.77
_cell_length_b   3.33
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   103.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeBiAs2
_chemical_formula_sum   'Fe2 Bi2 As4'
_cell_volume   159.34
_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  2  0.0  0.0  0.56  1.0
  As  As2  2  0.0  0.0  0.01  1.0
  As  As3  2  0.0  0.0  0.11  1.0

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