data_Y2MgP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97
_cell_length_b   5.97
_cell_length_c   5.97
_cell_angle_alpha   142.45
_cell_angle_beta   125.56
_cell_angle_gamma   68.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2MgP
_chemical_formula_sum   'Y2 Mg1 P1'
_cell_volume   103.97
_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
  Y  Y2  1  0.92  0.0  0.98  1.0
  Y  Y3  1  0.0  0.73  0.97  1.0
  Mg  Mg0  1  0.0  0.0  0.0  1.0
  P  P1  1  0.0  0.0  0.95  1.0

data_Y2MgP
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.84
_cell_length_b   5.46
_cell_length_c   5.97
_cell_angle_alpha   117.22
_cell_angle_beta   108.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2MgP
_chemical_formula_sum   'Y2 Mg1 P1'
_cell_volume   103.97
_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
  Y  Y0  1  0.03  0.76  0.76  1.0
  Y  Y1  1  0.94  0.02  0.94  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  P  P3  1  0.05  0.05  0.05  1.0

Y Y Mg P
Y Y Mg P 0 2 + o + 0 1 + - o 1 2 o + + 1 3 o + o 2 3 o o - 