data_Ca2ZnBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   6.39
_cell_angle_alpha   137.93
_cell_angle_beta   137.93
_cell_angle_gamma   61.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZnBi
_chemical_formula_sum   'Ca2 Zn1 Bi1'
_cell_volume   115.88
_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
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Ca  Ca2  1  0.29  0.0  0.75  1.0
  Zn  Zn3  1  0.0  0.0  0.51  1.0
  Bi  Bi0  1  0.0  0.29  0.75  1.0

data_Ca2ZnBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.59
_cell_length_b   4.59
_cell_length_c   6.39
_cell_angle_alpha   111.04
_cell_angle_beta   111.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZnBi
_chemical_formula_sum   'Ca2 Zn1 Bi1'
_cell_volume   115.88
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.25  0.0  0.54  1.0
  Zn  Zn2  1  0.49  0.0  0.49  1.0
  Bi  Bi3  1  0.54  0.29  0.54  1.0

Ca Ca Zn Bi
Ca Ca Zn Bi 0 3 o o - 0 3 o o o 0 3 o - - 0 1 - o - 0 1 o o - 0 1 o o o 0 2 o o - 0 2 o o o 1 2 o o o 2 3 o o o 