data_Ca2Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.99
_cell_length_b   7.99
_cell_length_c   4.79
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   140.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2Zr
_chemical_formula_sum   'Ca4 Zr2'
_cell_volume   196.17
_cell_formula_units_Z   2
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  0.72  0.18  0.59  1.0
  Ca  Ca1  1  0.72  0.82  0.2  1.0
  Ca  Ca2  1  0.72  0.09  0.59  1.0
  Ca  Ca3  1  0.72  0.91  0.2  1.0
  Zr  Zr4  1  0.72  0.58  0.59  1.0
  Zr  Zr5  1  0.72  0.42  0.2  1.0

data_Ca2Zr
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.79
_cell_length_b   5.45
_cell_length_c   7.99
_cell_angle_alpha   109.94
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca2Zr
_chemical_formula_sum   'Ca4 Zr2'
_cell_volume   196.17
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.2  0.82  0.32  1.0
  Ca  Ca1  2  0.2  0.91  0.41  1.0
  Zr  Zr2  2  0.2  0.42  0.92  1.0

Ca Ca Ca Ca Zr Zr