data_Ba2CaZn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19
_cell_length_b   6.19
_cell_length_c   4.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2CaZn
_chemical_formula_sum   'Ba2 Ca1 Zn1'
_cell_volume   170.84
_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  0.17  0.79  0.23  1.0
  Ba  Ba1  1  0.17  0.21  0.23  1.0
  Ca  Ca2  1  0.0  0.0  0.0  1.0
  Zn  Zn3  1  0.34  0.0  0.0  1.0

data_Ba2CaZn
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.46
_cell_length_b   6.19
_cell_length_c   6.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   Ba2CaZn
_chemical_formula_sum   'Ba2 Ca1 Zn1'
_cell_volume   170.87
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  2  0.23  0.21  0.17  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Zn  Zn2  1  0.0  0.0  0.34  1.0

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