data_[Ca1Ta2Mo1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ta  1.5000  1.4500  0.8200
  Mo  2.1600  1.4500  0.7750
]
_symmetry_space_group_name_H-M [Pmm2]
_cell_length_a [2.7966]
_cell_length_b [4.7207]
_cell_length_c [6.3510]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [CaTa2Mo]
_chemical_formula_sum '[Ca1 Ta2 Mo1]'
_cell_volume [83.8453]
_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  0.0000  0.0000  0.5034  1
  Ta  Ta1  1  0.0000  0.0000  0.9964  1
  Ta  Ta2  1  0.5000  0.5000  0.1989  1
  Mo  Mo3  1  0.5000  0.5000  0.8013  1
]