data_[Na1Ca2Mo1O4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  Mo  2.1600  1.4500  0.7750
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.6398]
_cell_length_b [3.3663]
_cell_length_c [5.7681]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.8185]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [NaCa2MoO4]
_chemical_formula_sum '[Na1 Ca2 Mo1 O4]'
_cell_volume [103.6552]
_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
[
  Na  Na0  1  0.0000  0.5000  0.5000  1.0
  Ca  Ca1  1  0.5000  0.0000  0.5000  1.0
  Ca  Ca2  1  0.5000  0.5000  0.0000  1.0
  Mo  Mo3  1  0.0000  0.0000  0.0000  1.0
  O  O4  2  0.2293  0.5000  0.2277  1.0
  O  O5  2  0.2491  0.0000  0.7692  1.0
]