data_ZnBi2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   5.33
_cell_angle_alpha   123.9
_cell_angle_beta   123.9
_cell_angle_gamma   83.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnBi2As
_chemical_formula_sum   'Zn1 Bi2 As1'
_cell_volume   100.26
_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  0.0  1.0
  Bi  Bi1  1  0.0  0.51  0.99  1.0
  Bi  Bi2  1  0.51  0.0  0.99  1.0
  As  As0  1  0.0  0.0  0.98  1.0

data_ZnBi2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.09
_cell_length_b   7.09
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   131.68
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZnBi2As
_chemical_formula_sum   'Zn2 Bi4 As2'
_cell_volume   200.52
_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
  Zn  Zn0  2  0.0  0.0  0.0  1.0
  Bi  Bi1  4  0.26  0.25  0.52  1.0
  As  As2  2  0.02  0.0  0.02  1.0

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