data_[Ca4As4H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  As  2.1800  1.1500  0.6600
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [6.1792]
_cell_length_b [6.1194]
_cell_length_c [6.2781]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [CaAsH]
_chemical_formula_sum '[Ca4 As4 H4]'
_cell_volume [237.3932]
_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  0.2388  0.7500  0.4924  1.0
  As  As1  4  0.2486  0.7500  0.0151  1.0
  H  H2  4  0.0766  0.7500  0.8325  1.0
]