data_[Ca4Ni4As4H8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ni  1.9100  1.3500  0.7400
  As  2.1800  1.1500  0.6600
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.7824]
_cell_length_b [10.4519]
_cell_length_c [6.1495]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaNiAsH2]
_chemical_formula_sum '[Ca4 Ni4 As4 H8]'
_cell_volume [243.1087]
_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  0.2901  0.2500  1.0
  Ni  Ni1  4  0.0000  0.0000  0.0000  1.0
  As  As2  4  0.0000  0.4341  0.7500  1.0
  H  H3  8  0.0000  0.1489  0.5462  1.0
]