data_Mg2MnMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   5.3
_cell_length_c   2.66
_cell_angle_alpha   96.99
_cell_angle_beta   96.99
_cell_angle_gamma   120.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2MnMo
_chemical_formula_sum   'Mg2 Mn1 Mo1'
_cell_volume   62.49
_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  0.99  0.7  0.29  1.0
  Mg  Mg1  1  0.99  0.3  0.29  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.64  0.0  0.0  1.0

data_Mg2MnMo
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.66
_cell_length_b   5.27
_cell_length_c   5.3
_cell_angle_alpha   60.17
_cell_angle_beta   83.01
_cell_angle_gamma   75.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2MnMo
_chemical_formula_sum   'Mg2 Mn1 Mo1'
_cell_volume   62.49
_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  0.71  0.3  0.69  1.0
  Mg  Mg1  1  0.71  0.7  0.29  1.0
  Mn  Mn2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  -0.0  0.0  0.64  1.0

Mg Mg Mn Mo