data_Ca2CuMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.39
_cell_length_b   5.39
_cell_length_c   5.39
_cell_angle_alpha   129.87
_cell_angle_beta   129.87
_cell_angle_gamma   73.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2CuMo
_chemical_formula_sum   'Ca2 Cu1 Mo1'
_cell_volume   89.99
_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  0.28  0.16  1.0
  Ca  Ca1  1  0.28  0.0  0.16  1.0
  Cu  Cu2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.0  0.0  0.31  1.0

data_Ca2CuMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.46
_cell_length_b   6.46
_cell_length_c   5.39
_cell_angle_alpha   90.0
_cell_angle_beta   126.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ca2CuMo
_chemical_formula_sum   'Ca4 Cu2 Mo2'
_cell_volume   179.99
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.36  0.36  0.87  1.0
  Cu  Cu1  2  0.0  0.0  0.0  1.0
  Mo  Mo2  2  0.0  0.0  0.31  1.0

Ca Ca Cu Mo
Ca Ca Cu Mo 0 2 o o o 1 2 o o o 2 3 o o o 