data_CaZn2Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   6.23
_cell_angle_alpha   110.15
_cell_angle_beta   110.15
_cell_angle_gamma   58.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZn2Sn
_chemical_formula_sum   'Ca1 Zn2 Sn1'
_cell_volume   93.06
_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
  Ca  Ca0  1  0.58  0.0  0.07  1.0
  Zn  Zn2  1  0.14  0.0  0.34  1.0
  Zn  Zn3  1  0.06  0.0  0.95  1.0
  Sn  Sn1  1  0.08  0.0  0.94  1.0

data_CaZn2Sn
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.28
_cell_length_b   4.36
_cell_length_c   6.23
_cell_angle_alpha   110.15
_cell_angle_beta   90.0
_cell_angle_gamma   119.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZn2Sn
_chemical_formula_sum   'Ca1 Zn2 Sn1'
_cell_volume   93.06
_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
  Ca  Ca0  1  0.0  0.42  0.93  1.0
  Zn  Zn1  1  0.0  0.86  0.66  1.0
  Zn  Zn2  1  0.0  0.94  0.05  1.0
  Sn  Sn3  1  0.0  0.92  0.06  1.0

Ca Zn Zn Sn
Ca Zn Zn Sn 0 3 o o - 0 3 + o - 0 2 o o - 0 2 + o - 0 1 + o o 1 3 o o - 1 2 o o - 2 3 o o o 