data_CaMgP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.9
_cell_length_b   5.34
_cell_length_c   3.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgP2
_chemical_formula_sum   'Ca1 Mg1 P2'
_cell_volume   79.38
_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
  Ca  Ca0  1  0.45  0.67  0.69  1.0
  Mg  Mg1  1  0.0  0.0  0.25  1.0
  P  P2  1  0.0  0.67  0.08  1.0
  P  P3  1  0.45  0.0  0.53  1.0

data_CaMgP2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.04
_cell_length_b   4.9
_cell_length_c   5.34
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMgP2
_chemical_formula_sum   'Ca1 Mg1 P2'
_cell_volume   79.38
_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
  Ca  Ca0  1  0.69  0.45  0.67  1.0
  Mg  Mg1  1  0.25  0.0  0.0  1.0
  P  P2  1  0.08  -0.0  0.67  1.0
  P  P3  1  0.53  0.45  0.0  1.0

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