data_CaZr2Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.53
_cell_length_b   3.53
_cell_length_c   7.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2Si
_chemical_formula_sum   'Ca1 Zr2 Si1'
_cell_volume   95.64
_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  0.85  1.0
  Zr  Zr2  1  0.76  0.76  0.38  1.0
  Zr  Zr3  1  0.76  0.76  0.32  1.0
  Si  Si1  1  0.0  0.0  0.0  1.0

data_CaZr2Si
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.99
_cell_length_b   4.99
_cell_length_c   7.69
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaZr2Si
_chemical_formula_sum   'Ca2 Zr4 Si2'
_cell_volume   191.28
_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  0.85  1.0
  Zr  Zr1  2  0.26  0.5  0.32  1.0
  Zr  Zr2  2  0.26  0.5  0.38  1.0
  Si  Si3  2  0.0  0.0  0.0  1.0

Ca Zr Zr Si
Ca Zr Zr Si 0 3 o o + 1 2 o o o 