data_BaZn2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.53
_cell_length_b   6.53
_cell_length_c   6.53
_cell_angle_alpha   40.34
_cell_angle_beta   40.34
_cell_angle_gamma   40.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaZn2As
_chemical_formula_sum   'Ba1 Zn2 As1'
_cell_volume   105.0
_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
  Ba  Ba1  1  0.0  0.0  0.98  1.0
  Zn  Zn2  1  0.0  0.0  0.11  1.0
  Zn  Zn3  1  0.0  0.0  0.85  1.0
  As  As0  1  0.0  0.0  0.0  1.0

data_BaZn2As
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.79
_cell_length_b   4.5
_cell_length_c   6.53
_cell_angle_alpha   90.0
_cell_angle_beta   113.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaZn2As
_chemical_formula_sum   'Ba2 Zn4 As2'
_cell_volume   210.0
_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
  Ba  Ba0  2  0.0  0.0  0.02  1.0
  Zn  Zn1  2  0.0  0.0  0.15  1.0
  Zn  Zn2  2  0.0  0.0  0.89  1.0
  As  As3  2  0.0  0.0  0.0  1.0

Ba Zn Zn As
Ba Zn Zn As 0 3 o o + 0 1 o o + 0 2 o o o 1 3 o o o 2 3 o o + 