data_Ca2MgP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   8.68
_cell_angle_alpha   103.45
_cell_angle_beta   103.45
_cell_angle_gamma   59.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgP
_chemical_formula_sum   'Ca2 Mg1 P1'
_cell_volume   127.94
_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  0.07  0.0  0.63  1.0
  Ca  Ca1  1  0.91  0.0  0.73  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  P  P3  1  0.49  0.0  0.18  1.0

data_Ca2MgP
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.19
_cell_length_b   4.21
_cell_length_c   8.68
_cell_angle_alpha   103.45
_cell_angle_beta   90.0
_cell_angle_gamma   119.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2MgP
_chemical_formula_sum   'Ca2 Mg1 P1'
_cell_volume   127.94
_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  0.0  0.09  0.27  1.0
  Ca  Ca1  1  0.0  0.93  0.37  1.0
  Mg  Mg2  1  0.0  0.0  0.0  1.0
  P  P3  1  0.0  0.51  0.82  1.0

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