data_CaMnMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.5
_cell_length_b   5.5
_cell_length_c   2.62
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   122.65
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnMo2
_chemical_formula_sum   'Ca1 Mn1 Mo2'
_cell_volume   66.58
_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
  Mn  Mn1  1  0.64  0.0  0.0  1.0
  Mo  Mo2  1  0.32  0.59  0.31  1.0
  Mo  Mo3  1  0.32  0.41  0.31  1.0

data_CaMnMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.62
_cell_length_b   5.27
_cell_length_c   5.5
_cell_angle_alpha   118.67
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMnMo2
_chemical_formula_sum   'Ca1 Mn1 Mo2'
_cell_volume   66.58
_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
  Mn  Mn1  1  0.0  0.0  0.64  1.0
  Mo  Mo2  1  0.31  0.41  0.73  1.0
  Mo  Mo3  1  0.31  0.59  0.91  1.0

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