data_Ca2ZnCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.93
_cell_length_b   5.93
_cell_length_c   5.93
_cell_angle_alpha   136.7
_cell_angle_beta   136.7
_cell_angle_gamma   62.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZnCu
_chemical_formula_sum   'Ca2 Zn1 Cu1'
_cell_volume   96.81
_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  0.19  0.0  0.53  1.0
  Zn  Zn3  1  0.0  0.19  0.53  1.0
  Cu  Cu2  1  0.0  0.0  0.06  1.0

data_Ca2ZnCu
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.38
_cell_length_b   4.38
_cell_length_c   5.93
_cell_angle_alpha   111.65
_cell_angle_beta   111.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZnCu
_chemical_formula_sum   'Ca2 Zn1 Cu1'
_cell_volume   96.81
_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  0.47  0.0  0.66  1.0
  Zn  Zn2  1  0.66  0.19  0.66  1.0
  Cu  Cu3  1  0.94  0.0  0.94  1.0

Ca Ca Zn Cu