data_Ca
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   104.67
_cell_angle_beta   104.67
_cell_angle_gamma   119.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca
_chemical_formula_sum   Ca4
_cell_volume   149.11
_cell_formula_units_Z   4
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  0.35  0.79  0.94  1.0
  Ca  Ca1  1  0.21  0.35  0.94  1.0
  Ca  Ca2  1  0.35  0.21  0.0  1.0
  Ca  Ca3  1  0.21  0.77  0.0  1.0

data_Ca
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   104.67
_cell_angle_beta   104.67
_cell_angle_gamma   119.57
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ca
_chemical_formula_sum   Ca4
_cell_volume   149.11
_cell_formula_units_Z   4
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  0.39  0.96  0.47  1.0
  Ca  Ca1  2  0.46  0.61  0.53  1.0

Ca Ca Ca Ca