data_MgCu2P
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.24
_cell_length_b   4.24
_cell_length_c   4.62
_cell_angle_alpha   106.57
_cell_angle_beta   106.57
_cell_angle_gamma   49.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCu2P
_chemical_formula_sum   'Mg1 Cu2 P1'
_cell_volume   60.06
_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  Mg2  1  0.12  0.0  0.17  1.0
  Cu  Cu0  1  0.25  0.0  0.32  1.0
  Cu  Cu1  1  0.4  0.0  0.72  1.0
  P  P3  1  0.86  0.0  0.75  1.0

data_MgCu2P
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.56
_cell_length_b   4.24
_cell_length_c   4.62
_cell_angle_alpha   106.57
_cell_angle_beta   90.0
_cell_angle_gamma   114.79
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCu2P
_chemical_formula_sum   'Mg1 Cu2 P1'
_cell_volume   60.06
_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  0.88  0.83  1.0
  Cu  Cu1  1  0.0  0.6  0.28  1.0
  Cu  Cu2  1  0.0  0.75  0.68  1.0
  P  P3  1  0.0  0.14  0.25  1.0

Mg Cu Cu P
Mg Cu Cu P 0 1 o o o 0 3 - o - 1 2 o o o 2 3 o o o 