data_CaMo4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.01
_cell_length_b   8.01
_cell_length_c   8.01
_cell_angle_alpha   109.47
_cell_angle_beta   109.47
_cell_angle_gamma   109.47
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaMo4
_chemical_formula_sum   'Ca4 Mo16'
_cell_volume   395.79
_cell_formula_units_Z   4
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  0.99  0.99  0.99  1.0
  Ca  Ca1  1  0.36  0.64  0.64  1.0
  Ca  Ca2  1  0.64  0.36  0.64  1.0
  Ca  Ca3  1  0.64  0.64  0.36  1.0
  Mo  Mo4  1  0.66  0.66  0.66  1.0
  Mo  Mo5  1  0.03  0.97  0.97  1.0
  Mo  Mo6  1  0.97  0.03  0.97  1.0
  Mo  Mo7  1  0.97  0.97  0.03  1.0
  Mo  Mo8  1  0.0  0.0  0.05  1.0
  Mo  Mo9  1  0.0  0.0  0.2  1.0
  Mo  Mo10  1  0.0  0.05  0.0  1.0
  Mo  Mo11  1  0.0  0.2  0.0  1.0
  Mo  Mo12  1  0.05  0.0  0.0  1.0
  Mo  Mo13  1  0.2  0.0  0.0  1.0
  Mo  Mo14  1  0.63  0.0  0.06  1.0
  Mo  Mo15  1  0.0  0.63  0.56  1.0
  Mo  Mo16  1  0.0  0.06  0.63  1.0
  Mo  Mo17  1  0.63  0.56  0.0  1.0
  Mo  Mo18  1  0.06  0.63  0.0  1.0
  Mo  Mo19  1  0.56  0.0  0.63  1.0

data_CaMo4
_symmetry_space_group_name_H-M   R3
_cell_length_a   13.08
_cell_length_b   13.08
_cell_length_c   8.01
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   146
_chemical_formula_structural   CaMo4
_chemical_formula_sum   'Ca12 Mo48'
_cell_volume   1187.38
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  'x+2/3, y+1/3, z+1/3'
  5  '-y+2/3, x-y+1/3, z+1/3'
  6  '-x+y+2/3, -x+1/3, z+1/3'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
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  9  0.09  0.18  0.55  1.0
  Ca  Ca1  3  0.0  0.0  0.99  1.0
  Mo  Mo2  9  0.03  0.02  0.02  1.0
  Mo  Mo3  9  0.04  0.02  0.99  1.0
  Mo  Mo4  9  0.06  0.5  0.56  1.0
  Mo  Mo5  9  0.13  0.07  0.07  1.0
  Mo  Mo6  9  0.17  0.77  0.4  1.0
  Mo  Mo7  3  0.0  0.0  0.66  1.0

Ca Ca Ca Ca Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo
Ca Ca Ca Ca Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo Mo 0 7 o o + 0 10 + + + 0 6 o + o 0 5 + o o 0 12 + + + 0 8 + + + 0 4 o o o 0 14 o + + 0 16 + + o 0 18 + o + 1 15 o o o 1 4 o o o 1 14 o + + 1 17 o o + 1 19 o + o 2 4 o o o 2 19 o o o 2 15 + o o 2 17 o o + 2 18 + o + 3 17 o o o 3 4 o o o 3 15 + o o 3 16 + + o 3 19 o + o 4 5 + o o 4 6 o + o 4 7 o o + 4 15 + o o 4 17 o o + 4 19 o + o 5 12 o + + 5 13 o + + 5 14 - + + 5 15 o o o 5 16 o + o 5 18 o o + 6 10 + o + 6 11 + o + 6 14 o o + 6 16 + o o 6 18 + - + 6 19 o o o 7 8 + + o 7 9 + + o 7 14 o + o 7 16 + + - 7 17 o o o 7 18 + o o 8 9 o o o 8 14 - o o 8 16 o o - 8 17 - - o 8 18 o - o 9 14 - o o 9 16 o o o 9 17 - - o 9 18 o - o 10 11 o o o 10 14 - o o 10 16 o o - 10 18 o - o 10 19 - o - 11 14 - o o 11 16 o o - 11 18 o o o 11 19 - o - 12 13 o o o 12 14 - o o 12 15 o - - 12 16 o o - 12 18 o - o 13 14 o o o 13 15 o - - 13 16 o o - 13 18 o - o 14 19 o o - 14 17 o - o 15 16 o + o 15 18 o o + 16 19 - o o 17 18 + o o 