data_[Mg2Ni1P2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Ni  1.9100  1.3500  0.7400
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [3.5680]
_cell_length_b [4.7878]
_cell_length_c [17.6136]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Mg2NiP2]
_chemical_formula_sum '[Mg2 Ni1 P2]'
_cell_volume [300.8874]
_cell_formula_units_Z [1]
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  1  0.0000  0.5000  0.5497  1
  Mg  Mg1  1  0.5000  0.0000  0.5918  1
  Ni  Ni2  1  0.0000  0.0000  0.4716  1
  P  P3  2  0.5000  0.2698  0.4435  1
]