data_[Ca1Ni4Ge1P2]
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
  Ge  2.0100  1.2500  0.7700
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [3.9306]
_cell_length_b [3.9306]
_cell_length_c [7.3155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [CaNi4GeP2]
_chemical_formula_sum '[Ca1 Ni4 Ge1 P2]'
_cell_volume [113.0215]
_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
[
  Ca  Ca0  1  0.0000  0.0000  0.5000  1.0
  Ni  Ni1  4  0.0000  0.5000  0.1886  1.0
  Ge  Ge2  1  0.0000  0.0000  0.0000  1.0
  P  P3  2  0.5000  0.5000  0.3399  1.0
]