data_CaZr2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.84
_cell_length_b   3.84
_cell_length_c   6.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr2Sb
_chemical_formula_sum   'Ca1 Zr2 Sb1'
_cell_volume   101.11
_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
  Zr  Zr2  1  0.92  0.92  0.89  1.0
  Zr  Zr3  1  0.92  0.92  0.96  1.0
  Sb  Sb1  1  0.0  0.0  0.43  1.0

data_CaZr2Sb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   6.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   CaZr2Sb
_chemical_formula_sum   'Ca2 Zr4 Sb2'
_cell_volume   202.22
_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
  Zr  Zr1  2  0.42  0.5  0.89  1.0
  Zr  Zr2  2  0.42  0.5  0.96  1.0
  Sb  Sb3  2  0.0  0.0  0.43  1.0

Ca Zr Zr Sb
Ca Zr Zr Sb 0 2 - - - 0 3 o o o 1 2 o o o 1 3 + + + 1 3 + + o 2 3 + + + 2 3 + + o 3 3 + o o 3 3 o + o 