data_CaH2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaH2
_chemical_formula_sum   'Ca2 H4'
_cell_volume   67.26
_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  0.89  0.92  0.01  1.0
  Ca  Ca1  1  0.89  0.08  0.34  1.0
  H  H2  1  0.89  0.12  0.01  1.0
  H  H3  1  0.89  0.88  0.34  1.0
  H  H4  1  0.0  0.0  0.67  1.0
  H  H5  1  0.0  0.0  0.0  1.0

data_CaH2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.78
_cell_length_b   3.83
_cell_length_c   5.35
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   119.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaH2
_chemical_formula_sum   'Ca2 H4'
_cell_volume   67.26
_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  0.08  0.97  0.01  1.0
  Ca  Ca1  1  0.92  0.81  0.34  1.0
  H  H2  1  0.0  0.0  0.0  1.0
  H  H3  1  0.0  0.0  0.67  1.0
  H  H4  1  0.12  0.01  0.34  1.0
  H  H5  1  0.88  0.77  0.01  1.0

Ca Ca H H H H