data_CaZr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   6.25
_cell_angle_alpha   95.7
_cell_angle_beta   95.7
_cell_angle_gamma   33.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr3
_chemical_formula_sum   'Ca1 Zr3'
_cell_volume   105.28
_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  0.01  0.0  0.11  1.0
  Zr  Zr2  1  0.09  0.0  0.38  1.0
  Zr  Zr3  1  0.93  0.0  0.83  1.0

data_CaZr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.18
_cell_length_b   5.56
_cell_length_c   6.25
_cell_angle_alpha   95.7
_cell_angle_beta   90.0
_cell_angle_gamma   106.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaZr3
_chemical_formula_sum   'Ca1 Zr3'
_cell_volume   105.28
_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  0.0  0.07  0.17  1.0
  Zr  Zr2  1  0.0  0.91  0.62  1.0
  Zr  Zr3  1  0.0  0.99  0.89  1.0

Ca Zr Zr Zr