data_[Mg4P4H4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  P  2.1900  1.0000  0.5500
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [7.0399]
_cell_length_b [4.0535]
_cell_length_c [7.8420]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6225]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [MgPH]
_chemical_formula_sum '[Mg4 P4 H4]'
_cell_volume [210.7865]
_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
[
  Mg  Mg0  4  0.1093  0.5592  0.3454  1.0
  P  P1  2  0.0000  0.0628  0.5000  1.0
  P  P2  2  0.0000  0.6718  0.0000  1.0
  H  H3  4  0.1516  0.9136  0.0131  1.0
]