data_Mg2MoP
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   8.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2MoP
_chemical_formula_sum   'Mg2 Mo1 P1'
_cell_volume   72.02
_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  0.72  0.0  0.23  1.0
  Mg  Mg1  1  0.0  0.0  0.31  1.0
  Mo  Mo2  1  0.72  0.0  0.03  1.0
  P  P3  1  0.0  0.0  0.4  1.0

data_Mg2MoP
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.97
_cell_length_b   2.97
_cell_length_c   8.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.33
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2MoP
_chemical_formula_sum   'Mg2 Mo1 P1'
_cell_volume   72.02
_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  0.0  0.31  1.0
  Mg  Mg1  1  0.72  0.0  0.23  1.0
  Mo  Mo2  1  0.72  0.0  0.03  1.0
  P  P3  1  0.0  0.0  0.4  1.0

Mg Mg Mo P
Mg Mg Mo P 0 1 + o o 0 2 o o o 1 3 o o o 