data_[Cu2Ge6P8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Ge  2.0100  1.2500  0.7700
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.9236]
_cell_length_b [6.5251]
_cell_length_c [6.2488]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [CuGe3P4]
_chemical_formula_sum '[Cu2 Ge6 P8]'
_cell_volume [323.0792]
_cell_formula_units_Z [2]
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
[
  Cu  Cu0  2  0.0000  0.1683  0.0008  1
  Ge  Ge1  4  0.2478  0.3292  0.5050  1
  Ge  Ge2  2  0.0000  0.8244  0.5031  1
  P  P3  4  0.2404  0.3234  0.1217  1
  P  P4  2  0.0000  0.1663  0.6372  1
  P  P5  2  0.0000  0.8380  0.1207  1
]