data_CaZnSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.56
_cell_length_b   8.56
_cell_length_c   8.56
_cell_angle_alpha   22.54
_cell_angle_beta   22.54
_cell_angle_gamma   22.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZnSi2
_chemical_formula_sum   'Ca1 Zn1 Si2'
_cell_volume   80.99
_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  Zn3  1  0.0  0.0  0.51  1.0
  Si  Si1  1  0.0  0.0  0.06  1.0
  Si  Si2  1  0.0  0.0  0.97  1.0

data_CaZnSi2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.8
_cell_length_b   3.35
_cell_length_c   8.56
_cell_angle_alpha   90.0
_cell_angle_beta   103.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaZnSi2
_chemical_formula_sum   'Ca2 Zn2 Si4'
_cell_volume   161.99
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Zn  Zn1  2  0.0  0.0  0.49  1.0
  Si  Si2  2  0.0  0.0  0.03  1.0
  Si  Si3  2  0.0  0.0  0.94  1.0

Ca Zn Si Si