data_Mg2CuP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.32
_cell_length_b   5.32
_cell_length_c   4.69
_cell_angle_alpha   106.27
_cell_angle_beta   106.27
_cell_angle_gamma   31.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2CuP
_chemical_formula_sum   'Mg2 Cu1 P1'
_cell_volume   66.52
_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  0.18  0.0  0.26  1.0
  Mg  Mg2  1  0.38  0.0  0.14  1.0
  Cu  Cu0  1  0.69  0.0  0.99  1.0
  P  P3  1  0.04  0.0  0.35  1.0

data_Mg2CuP
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.9
_cell_length_b   4.69
_cell_length_c   5.32
_cell_angle_alpha   106.27
_cell_angle_beta   105.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2CuP
_chemical_formula_sum   'Mg2 Cu1 P1'
_cell_volume   66.52
_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  0.14  0.38  1.0
  Mg  Mg1  1  0.0  0.26  0.18  1.0
  Cu  Cu2  1  0.0  0.99  0.69  1.0
  P  P3  1  0.0  0.35  0.04  1.0

Mg Mg Cu P