data_CaY2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.83
_cell_length_b   5.83
_cell_length_c   5.83
_cell_angle_alpha   132.42
_cell_angle_beta   132.42
_cell_angle_gamma   69.57
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY2Mo
_chemical_formula_sum   'Ca1 Y2 Mo1'
_cell_volume   105.79
_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
  Y  Y2  1  0.0  0.0  0.79  1.0
  Y  Y3  1  0.0  0.35  0.39  1.0
  Mo  Mo1  1  0.35  0.0  0.39  1.0

data_CaY2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.7
_cell_length_b   4.7
_cell_length_c   5.83
_cell_angle_alpha   113.79
_cell_angle_beta   113.79
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaY2Mo
_chemical_formula_sum   'Ca1 Y2 Mo1'
_cell_volume   105.79
_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
  Y  Y1  1  0.04  0.39  0.04  1.0
  Y  Y2  1  0.79  0.79  0.79  1.0
  Mo  Mo3  1  0.39  0.04  0.04  1.0

Ca Y Y Mo