data_[Ca2V2H2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  V  1.6300  1.3500  0.7775
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [3.0989]
_cell_length_b [4.0770]
_cell_length_c [8.5022]
_cell_angle_alpha [82.7260]
_cell_angle_beta [82.0957]
_cell_angle_gamma [73.7636]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [CaVH]
_chemical_formula_sum '[Ca2 V2 H2]'
_cell_volume [101.7159]
_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  0.4872  0.8112  0.2776  1
  Ca  Ca1  1  0.4973  0.4134  0.6659  1
  V  V2  1  0.1867  0.8889  0.9333  1
  V  V3  1  0.8117  0.3395  0.0083  1
  H  H4  1  0.8076  0.6923  0.8362  1
  H  H5  1  0.9831  0.6295  0.4770  1
]