data_CaZn2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   125.15
_cell_angle_beta   122.97
_cell_angle_gamma   83.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZn2Sn
_chemical_formula_sum   'Ca1 Zn2 Sn1'
_cell_volume   86.85
_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
  Zn  Zn2  1  0.34  0.0  0.93  1.0
  Zn  Zn3  1  0.0  0.43  0.88  1.0
  Sn  Sn1  1  0.0  0.0  0.81  1.0

data_CaZn2Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.69
_cell_length_b   4.86
_cell_length_c   5.09
_cell_angle_alpha   118.52
_cell_angle_beta   117.42
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZn2Sn
_chemical_formula_sum   'Ca1 Zn2 Sn1'
_cell_volume   86.85
_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
  Zn  Zn1  1  0.0  0.93  0.59  1.0
  Zn  Zn2  1  0.57  0.45  0.45  1.0
  Sn  Sn3  1  0.0  0.81  0.81  1.0

Ca Zn Zn Sn