data_CaZr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33
_cell_length_b   6.33
_cell_length_c   6.33
_cell_angle_alpha   117.6
_cell_angle_beta   117.6
_cell_angle_gamma   117.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr3
_chemical_formula_sum   'Ca1 Zr3'
_cell_volume   100.42
_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  Zr1  1  0.29  0.44  0.99  1.0
  Zr  Zr2  1  0.71  0.44  0.99  1.0
  Zr  Zr3  1  0.0  0.12  0.99  1.0

data_CaZr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   6.33
_cell_length_c   6.33
_cell_angle_alpha   117.6
_cell_angle_beta   99.01
_cell_angle_gamma   99.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr3
_chemical_formula_sum   'Ca1 Zr3'
_cell_volume   100.42
_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  Zr1  1  0.99  0.28  0.55  1.0
  Zr  Zr2  1  0.99  0.7  0.55  1.0
  Zr  Zr3  1  0.99  0.99  0.87  1.0

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