data_Ca2ZrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.43
_cell_length_b   5.97
_cell_length_c   6.04
_cell_angle_alpha   90.0
_cell_angle_beta   92.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrCl
_chemical_formula_sum   'Ca2 Zr1 Cl1'
_cell_volume   123.46
_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  0.01  0.0  0.84  1.0
  Ca  Ca1  1  0.67  0.98  0.12  1.0
  Zr  Zr3  1  0.21  0.98  0.05  1.0
  Cl  Cl2  1  0.35  0.0  0.05  1.0

data_Ca2ZrCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.43
_cell_length_b   5.97
_cell_length_c   6.04
_cell_angle_alpha   90.0
_cell_angle_beta   92.19
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2ZrCl
_chemical_formula_sum   'Ca2 Zr1 Cl1'
_cell_volume   123.46
_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  0.01  0.0  0.84  1.0
  Ca  Ca1  1  0.67  0.98  0.12  1.0
  Zr  Zr2  1  0.21  0.98  0.05  1.0
  Cl  Cl3  1  0.35  0.0  0.05  1.0

Ca Ca Zr Cl