data_ScMnMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   2.72
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMnMo2
_chemical_formula_sum   'Sc1 Mn1 Mo2'
_cell_volume   61.09
_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
  Sc  Sc3  1  0.0  0.0  0.0  1.0
  Mn  Mn0  1  0.54  0.0  0.0  1.0
  Mo  Mo1  1  0.27  0.79  0.36  1.0
  Mo  Mo2  1  0.27  0.21  0.36  1.0

data_ScMnMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   5.08
_cell_length_c   5.09
_cell_angle_alpha   119.94
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScMnMo2
_chemical_formula_sum   'Sc1 Mn1 Mo2'
_cell_volume   61.09
_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
  Sc  Sc0  1  0.0  0.0  0.0  1.0
  Mn  Mn1  1  -0.0  0.0  0.54  1.0
  Mo  Mo2  1  0.36  0.21  0.48  1.0
  Mo  Mo3  1  0.36  0.79  0.06  1.0

Sc Mn Mo Mo
Sc Mn Mo Mo 0 3 o o o 1 2 o - o 