data_ZnBi2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   6.15
_cell_angle_alpha   144.92
_cell_angle_beta   131.28
_cell_angle_gamma   61.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnBi2As
_chemical_formula_sum   'Zn1 Bi2 As1'
_cell_volume   99.5
_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
  Zn  Zn3  1  0.0  0.0  0.71  1.0
  Bi  Bi1  1  0.0  0.0  0.29  1.0
  Bi  Bi2  1  0.85  0.0  0.86  1.0
  As  As0  1  0.0  0.54  0.3  1.0

data_ZnBi2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   5.07
_cell_length_c   6.15
_cell_angle_alpha   114.36
_cell_angle_beta   107.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnBi2As
_chemical_formula_sum   'Zn1 Bi2 As1'
_cell_volume   99.5
_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
  Zn  Zn0  1  0.0  0.71  0.71  1.0
  Bi  Bi1  1  0.0  0.29  0.29  1.0
  Bi  Bi2  1  0.0  0.86  0.0  1.0
  As  As3  1  0.46  0.76  0.76  1.0

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