data_Ca
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   97.38
_cell_angle_beta   97.38
_cell_angle_gamma   137.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca
_chemical_formula_sum   Ca2
_cell_volume   85.18
_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  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.0  0.4  0.92  1.0

data_Ca
_symmetry_space_group_name_H-M   P-1
_cell_length_a   3.69
_cell_length_b   5.15
_cell_length_c   5.15
_cell_angle_alpha   82.62
_cell_angle_beta   68.99
_cell_angle_gamma   68.99
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca
_chemical_formula_sum   Ca2
_cell_volume   85.18
_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  0.24  0.46  0.3  1.0

Ca Ca