data_[Mg6Zr6P6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Zr  1.3300  1.5500  0.8600
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [4.4358]
_cell_length_b [4.4358]
_cell_length_c [20.8621]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [MgZrP]
_chemical_formula_sum '[Mg6 Zr6 P6]'
_cell_volume [355.5001]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.1261  1
  Zr  Zr1  6  0.0000  0.0000  0.3775  1
  P  P2  6  0.0000  0.0000  0.2510  1
]