data_CaCrMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.94
_cell_length_b   4.18
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   101.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCrMo2
_chemical_formula_sum   'Ca1 Cr1 Mo2'
_cell_volume   77.59
_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  0.79  0.0  0.21  1.0
  Cr  Cr1  1  0.75  0.09  0.3  1.0
  Mo  Mo2  1  0.78  0.0  0.25  1.0
  Mo  Mo3  1  0.92  0.09  0.04  1.0

data_CaCrMo2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.94
_cell_length_b   4.18
_cell_length_c   6.45
_cell_angle_alpha   90.0
_cell_angle_beta   101.36
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaCrMo2
_chemical_formula_sum   'Ca1 Cr1 Mo2'
_cell_volume   77.59
_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  0.79  0.0  0.21  1.0
  Cr  Cr1  1  0.75  0.09  0.3  1.0
  Mo  Mo2  1  0.78  0.0  0.25  1.0
  Mo  Mo3  1  0.92  0.09  0.04  1.0

Ca Cr Mo Mo