data_Mg2CuP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   6.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2CuP
_chemical_formula_sum   'Mg2 Cu1 P1'
_cell_volume   69.85
_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  Mg1  1  0.0  0.0  0.3  1.0
  Mg  Mg2  1  0.13  0.0  0.84  1.0
  Cu  Cu0  1  0.13  0.0  0.04  1.0
  P  P3  1  0.0  0.0  0.11  1.0

data_Mg2CuP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   6.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2CuP
_chemical_formula_sum   'Mg2 Cu1 P1'
_cell_volume   69.85
_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  0.0  0.0  0.3  1.0
  Mg  Mg1  1  0.13  0.0  0.84  1.0
  Cu  Cu2  1  0.13  0.0  0.04  1.0
  P  P3  1  0.0  0.0  0.11  1.0

Mg Mg Cu P
Mg2CuP crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Mg2CuP cluster. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a single-bond geometry to one P(1) atom. The Mg(1)-P(1) bond length is 1.35 Å. In the second Mg site, Mg(2) is bonded in a single-bond geometry to one Cu(1) atom. The Mg(2)-Cu(1) bond length is 1.34 Å. Cu(1) is bonded in a distorted bent 150 degrees geometry to one Mg(2) and one P(1) atom. The Cu(1)-P(1) bond length is 0.61 Å. P(1) is bonded in a distorted bent 150 degrees geometry to one Mg(1) and one Cu(1) atom.