data_Ba2ZnP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04
_cell_length_b   4.06
_cell_length_c   7.93
_cell_angle_alpha   90.0
_cell_angle_beta   91.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ZnP
_chemical_formula_sum   'Ba2 Zn1 P1'
_cell_volume   130.06
_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  Ba0  1  0.9  0.03  0.23  1.0
  Ba  Ba1  1  0.95  0.03  0.7  1.0
  Zn  Zn3  1  0.91  0.0  0.97  1.0
  P  P2  1  0.0  0.0  0.0  1.0

data_Ba2ZnP
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.04
_cell_length_b   4.06
_cell_length_c   7.93
_cell_angle_alpha   90.0
_cell_angle_beta   91.33
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ZnP
_chemical_formula_sum   'Ba2 Zn1 P1'
_cell_volume   130.06
_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  Ba0  1  0.9  0.03  0.23  1.0
  Ba  Ba1  1  0.95  0.03  0.7  1.0
  Zn  Zn2  1  0.91  0.0  0.97  1.0
  P  P3  1  0.0  0.0  0.0  1.0

Ba Ba Zn P
Ba Ba Zn P 0 3 + o o 0 2 o o - 1 2 o o o 1 3 + o + 2 3 + o + 