data_[Cu2Hg4P2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Hg  2.0000  1.5000  1.2450
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.0099]
_cell_length_b [2.9331]
_cell_length_c [6.1392]
_cell_angle_alpha [90.0000]
_cell_angle_beta [113.2813]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CuHg2P]
_chemical_formula_sum '[Cu2 Hg4 P2]'
_cell_volume [165.5699]
_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  0.1877  0.0000  0.8173  1
  Hg  Hg1  2  0.2712  0.5000  0.2645  1
  Hg  Hg2  2  0.4452  0.5000  0.9160  1
  P  P3  2  0.0958  0.5000  0.5022  1
]