data_[Mg4Cu2P2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cu  1.9000  1.3500  0.8200
  P  2.1900  1.0000  0.5500
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [10.2286]
_cell_length_b [2.8302]
_cell_length_c [4.7889]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.5977]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Mg2CuP]
_chemical_formula_sum '[Mg4 Cu2 P2]'
_cell_volume [132.1439]
_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
[
  Mg  Mg0  2  0.2686  0.5000  0.2988  1
  Mg  Mg1  2  0.4740  0.5000  0.9390  1
  Cu  Cu2  2  0.2222  0.0000  0.7870  1
  P  P3  2  0.0352  0.5000  0.4752  1
]