data_[Ca4Mn4H16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Mn  1.5500  1.4000  0.6483
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.6966]
_cell_length_b [12.1111]
_cell_length_c [4.8397]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [CaMnH4]
_chemical_formula_sum '[Ca4 Mn4 H16]'
_cell_volume [216.6750]
_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  4  0.0000  0.1392  0.2775  1.0
  Mn  Mn1  4  0.0000  0.4200  0.2888  1.0
  H  H2  4  0.0000  0.0846  0.7838  1.0
  H  H3  4  0.0000  0.3102  0.4857  1.0
  H  H4  4  0.0000  0.3264  0.0454  1.0
  H  H5  4  0.0000  0.4605  0.6179  1.0
]