data_CaMg2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   9.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMg2Mo
_chemical_formula_sum   'Ca1 Mg2 Mo1'
_cell_volume   87.08
_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  0.0  0.0  1.0
  Mg  Mg1  1  0.06  0.0  0.84  1.0
  Mg  Mg2  1  0.06  0.0  0.09  1.0
  Mo  Mo3  1  0.0  0.0  0.97  1.0

data_CaMg2Mo
_symmetry_space_group_name_H-M   Pm
_cell_length_a   2.96
_cell_length_b   2.96
_cell_length_c   9.93
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   CaMg2Mo
_chemical_formula_sum   'Ca1 Mg2 Mo1'
_cell_volume   87.14
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.0  0.0  1.0
  Mg  Mg1  1  0.06  0.0  0.09  1.0
  Mg  Mg2  1  0.06  0.0  0.84  1.0
  Mo  Mo3  1  0.0  0.0  0.97  1.0

Ca Mg Mg Mo